USER MOD reduce.3.24.130724 H: found=0, std=0, add=621, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 618 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 32 GLN : amide:sc= -8.07! C(o=-13!,f=-14!) USER MOD Set 1.2: A 72 ASN : amide:sc= -5.26! C(o=-13!,f=-14!) USER MOD Set 2.1: A 53 CYS SG : rot 180:sc= 0.108 USER MOD Set 2.2: A 57 CYS SG : rot -48:sc= -0.573 USER MOD Set 3.1: A 12 CYS SG : rot -174:sc= -6.66! USER MOD Set 3.2: A 17 CYS SG : rot -160:sc= 1.17 USER MOD Set 4.1: A 6 LYS NZ :NH3+ 171:sc= -0.0122 (180deg=-0.121) USER MOD Set 4.2: A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 139:sc= -2.36! USER MOD Single : A 13 MET CE :methyl -130:sc= 0 (180deg=-1.01) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.098) USER MOD Single : A 24 LYS NZ :NH3+ -143:sc= -0.871 (180deg=-2.76!) USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=-0.21) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ -169:sc= -0.035 (180deg=-0.142) USER MOD Single : A 41 THR OG1 : rot 180:sc= -0.0676 USER MOD Single : A 47 SER OG : rot 49:sc= 0.139 USER MOD Single : A 50 THR OG1 : rot 180:sc= 0.0401 USER MOD Single : A 64 MET CE :methyl 166:sc= -0.311 (180deg=-0.739) USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 70 TYR OH : rot 180:sc= 0 USER MOD Single : A 74 THR OG1 : rot 180:sc= -1.45 USER MOD Single : A 77 GLN :FLIP amide:sc= -1.77! C(o=-6.8!,f=-1.8!) USER MOD Single : A 79 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 80 LYS NZ :NH3+ 162:sc= -0.0289 (180deg=-0.232) USER MOD Single : A 85 TYR OH : rot -145:sc= -2.58 USER MOD ----------------------------------------------------------------- ATOM 79 N LYS A 6 10.427 -5.869 -1.020 1.00 1.95 N ATOM 80 CA LYS A 6 10.555 -6.291 0.351 1.00 1.86 C ATOM 81 C LYS A 6 9.174 -6.571 0.907 1.00 1.59 C ATOM 82 O LYS A 6 8.869 -7.683 1.342 1.00 2.36 O ATOM 83 CB LYS A 6 11.235 -5.172 1.129 1.00 2.32 C ATOM 84 CG LYS A 6 11.809 -5.593 2.453 1.00 2.95 C ATOM 85 CD LYS A 6 12.824 -6.703 2.279 1.00 3.15 C ATOM 86 CE LYS A 6 13.470 -7.088 3.603 1.00 3.81 C ATOM 87 NZ LYS A 6 12.478 -7.574 4.598 1.00 4.58 N ATOM 0 HA LYS A 6 11.152 -7.199 0.431 1.00 1.86 H new ATOM 0 HB2 LYS A 6 12.035 -4.755 0.517 1.00 2.32 H new ATOM 0 HB3 LYS A 6 10.513 -4.373 1.298 1.00 2.32 H new ATOM 0 HG2 LYS A 6 12.280 -4.738 2.937 1.00 2.95 H new ATOM 0 HG3 LYS A 6 11.007 -5.929 3.110 1.00 2.95 H new ATOM 0 HD2 LYS A 6 12.338 -7.576 1.844 1.00 3.15 H new ATOM 0 HD3 LYS A 6 13.595 -6.385 1.577 1.00 3.15 H new ATOM 0 HE2 LYS A 6 14.215 -7.864 3.428 1.00 3.81 H new ATOM 0 HE3 LYS A 6 13.997 -6.226 4.011 1.00 3.81 H new ATOM 0 HZ1 LYS A 6 12.977 -7.965 5.423 1.00 4.58 H new ATOM 0 HZ2 LYS A 6 11.874 -6.783 4.901 1.00 4.58 H new ATOM 0 HZ3 LYS A 6 11.888 -8.314 4.167 1.00 4.58 H new ATOM 101 N TYR A 7 8.351 -5.542 0.882 1.00 0.92 N ATOM 102 CA TYR A 7 6.972 -5.638 1.282 1.00 0.79 C ATOM 103 C TYR A 7 6.042 -5.362 0.103 1.00 0.68 C ATOM 104 O TYR A 7 5.662 -4.214 -0.132 1.00 0.66 O ATOM 105 CB TYR A 7 6.698 -4.618 2.370 1.00 0.97 C ATOM 106 CG TYR A 7 7.772 -4.564 3.392 1.00 1.07 C ATOM 107 CD1 TYR A 7 8.328 -5.724 3.869 1.00 1.30 C ATOM 108 CD2 TYR A 7 8.235 -3.354 3.866 1.00 1.17 C ATOM 109 CE1 TYR A 7 9.321 -5.700 4.793 1.00 1.48 C ATOM 110 CE2 TYR A 7 9.236 -3.305 4.797 1.00 1.31 C ATOM 111 CZ TYR A 7 9.787 -4.485 5.266 1.00 1.41 C ATOM 112 OH TYR A 7 10.795 -4.452 6.202 1.00 1.64 O ATOM 0 H TYR A 7 8.629 -4.608 0.579 1.00 0.92 H new ATOM 0 HA TYR A 7 6.787 -6.648 1.647 1.00 0.79 H new ATOM 0 HB2 TYR A 7 6.584 -3.633 1.918 1.00 0.97 H new ATOM 0 HB3 TYR A 7 5.752 -4.857 2.856 1.00 0.97 H new ATOM 0 HD1 TYR A 7 7.968 -6.674 3.502 1.00 1.30 H new ATOM 0 HD2 TYR A 7 7.802 -2.435 3.498 1.00 1.17 H new ATOM 0 HE1 TYR A 7 9.746 -6.624 5.158 1.00 1.48 H new ATOM 0 HE2 TYR A 7 9.593 -2.354 5.163 1.00 1.31 H new ATOM 0 HH TYR A 7 11.004 -3.521 6.425 1.00 1.64 H new ATOM 122 N PRO A 8 5.702 -6.392 -0.683 1.00 0.74 N ATOM 123 CA PRO A 8 4.653 -6.295 -1.706 1.00 0.77 C ATOM 124 C PRO A 8 3.341 -5.775 -1.118 1.00 0.68 C ATOM 125 O PRO A 8 2.566 -6.551 -0.554 1.00 0.72 O ATOM 126 CB PRO A 8 4.487 -7.751 -2.152 1.00 0.94 C ATOM 127 CG PRO A 8 5.828 -8.350 -1.938 1.00 1.02 C ATOM 128 CD PRO A 8 6.334 -7.725 -0.671 1.00 0.93 C ATOM 0 HA PRO A 8 4.910 -5.606 -2.511 1.00 0.77 H new ATOM 0 HB2 PRO A 8 3.724 -8.263 -1.566 1.00 0.94 H new ATOM 0 HB3 PRO A 8 4.184 -7.816 -3.197 1.00 0.94 H new ATOM 0 HG2 PRO A 8 5.766 -9.434 -1.846 1.00 1.02 H new ATOM 0 HG3 PRO A 8 6.493 -8.139 -2.775 1.00 1.02 H new ATOM 0 HD2 PRO A 8 6.044 -8.301 0.207 1.00 0.93 H new ATOM 0 HD3 PRO A 8 7.422 -7.656 -0.662 1.00 0.93 H new ATOM 136 N ILE A 9 3.082 -4.476 -1.235 1.00 0.68 N ATOM 137 CA ILE A 9 1.898 -3.910 -0.620 1.00 0.70 C ATOM 138 C ILE A 9 0.664 -4.279 -1.418 1.00 0.79 C ATOM 139 O ILE A 9 0.524 -3.936 -2.588 1.00 1.11 O ATOM 140 CB ILE A 9 1.981 -2.375 -0.404 1.00 0.84 C ATOM 141 CG1 ILE A 9 0.590 -1.729 -0.500 1.00 1.35 C ATOM 142 CG2 ILE A 9 2.957 -1.745 -1.368 1.00 1.32 C ATOM 143 CD1 ILE A 9 0.609 -0.221 -0.499 1.00 1.52 C ATOM 0 H ILE A 9 3.667 -3.811 -1.741 1.00 0.68 H new ATOM 0 HA ILE A 9 1.829 -4.346 0.377 1.00 0.70 H new ATOM 0 HB ILE A 9 2.355 -2.194 0.604 1.00 0.84 H new ATOM 0 HG12 ILE A 9 0.103 -2.075 -1.412 1.00 1.35 H new ATOM 0 HG13 ILE A 9 -0.018 -2.074 0.336 1.00 1.35 H new ATOM 0 HG21 ILE A 9 2.996 -0.669 -1.195 1.00 1.32 H new ATOM 0 HG22 ILE A 9 3.948 -2.173 -1.215 1.00 1.32 H new ATOM 0 HG23 ILE A 9 2.633 -1.937 -2.391 1.00 1.32 H new ATOM 0 HD11 ILE A 9 -0.411 0.156 -0.569 1.00 1.52 H new ATOM 0 HD12 ILE A 9 1.065 0.137 0.424 1.00 1.52 H new ATOM 0 HD13 ILE A 9 1.187 0.136 -1.351 1.00 1.52 H new ATOM 155 N SER A 10 -0.210 -5.005 -0.753 1.00 0.68 N ATOM 156 CA SER A 10 -1.362 -5.599 -1.384 1.00 0.79 C ATOM 157 C SER A 10 -2.604 -4.764 -1.120 1.00 0.87 C ATOM 158 O SER A 10 -3.034 -4.610 0.030 1.00 0.97 O ATOM 159 CB SER A 10 -1.531 -7.016 -0.860 1.00 0.85 C ATOM 160 OG SER A 10 -0.290 -7.698 -0.893 1.00 1.45 O ATOM 0 H SER A 10 -0.138 -5.199 0.246 1.00 0.68 H new ATOM 0 HA SER A 10 -1.216 -5.632 -2.464 1.00 0.79 H new ATOM 0 HB2 SER A 10 -1.914 -6.992 0.160 1.00 0.85 H new ATOM 0 HB3 SER A 10 -2.265 -7.550 -1.464 1.00 0.85 H new ATOM 0 HG SER A 10 -0.187 -8.230 -0.076 1.00 1.45 H new ATOM 166 N VAL A 11 -3.123 -4.172 -2.183 1.00 1.02 N ATOM 167 CA VAL A 11 -4.337 -3.371 -2.113 1.00 1.21 C ATOM 168 C VAL A 11 -5.428 -3.982 -2.993 1.00 1.30 C ATOM 169 O VAL A 11 -5.214 -4.164 -4.194 1.00 1.56 O ATOM 170 CB VAL A 11 -4.093 -1.920 -2.567 1.00 1.57 C ATOM 171 CG1 VAL A 11 -4.908 -0.965 -1.713 1.00 2.21 C ATOM 172 CG2 VAL A 11 -2.612 -1.569 -2.532 1.00 1.75 C ATOM 0 H VAL A 11 -2.717 -4.232 -3.117 1.00 1.02 H new ATOM 0 HA VAL A 11 -4.653 -3.363 -1.070 1.00 1.21 H new ATOM 0 HB VAL A 11 -4.419 -1.823 -3.602 1.00 1.57 H new ATOM 0 HG11 VAL A 11 -4.729 0.059 -2.041 1.00 2.21 H new ATOM 0 HG12 VAL A 11 -5.968 -1.199 -1.815 1.00 2.21 H new ATOM 0 HG13 VAL A 11 -4.613 -1.068 -0.669 1.00 2.21 H new ATOM 0 HG21 VAL A 11 -2.475 -0.538 -2.858 1.00 1.75 H new ATOM 0 HG22 VAL A 11 -2.235 -1.681 -1.515 1.00 1.75 H new ATOM 0 HG23 VAL A 11 -2.064 -2.236 -3.197 1.00 1.75 H new ATOM 182 N CYS A 12 -6.583 -4.305 -2.421 1.00 1.34 N ATOM 183 CA CYS A 12 -7.668 -4.885 -3.211 1.00 1.64 C ATOM 184 C CYS A 12 -8.211 -3.885 -4.222 1.00 1.93 C ATOM 185 O CYS A 12 -8.631 -2.784 -3.869 1.00 2.04 O ATOM 186 CB CYS A 12 -8.823 -5.367 -2.333 1.00 1.81 C ATOM 187 SG CYS A 12 -10.269 -5.918 -3.286 1.00 2.24 S ATOM 0 H CYS A 12 -6.792 -4.179 -1.431 1.00 1.34 H new ATOM 0 HA CYS A 12 -7.239 -5.740 -3.733 1.00 1.64 H new ATOM 0 HB2 CYS A 12 -8.475 -6.188 -1.706 1.00 1.81 H new ATOM 0 HB3 CYS A 12 -9.123 -4.560 -1.664 1.00 1.81 H new ATOM 0 HG CYS A 12 -11.248 -6.187 -2.473 1.00 2.24 H new ATOM 192 N MET A 13 -8.173 -4.276 -5.483 1.00 2.37 N ATOM 193 CA MET A 13 -8.753 -3.484 -6.554 1.00 2.90 C ATOM 194 C MET A 13 -9.791 -4.313 -7.302 1.00 3.31 C ATOM 195 O MET A 13 -10.070 -4.063 -8.478 1.00 3.89 O ATOM 196 CB MET A 13 -7.663 -2.992 -7.512 1.00 3.36 C ATOM 197 CG MET A 13 -6.653 -2.060 -6.856 1.00 3.78 C ATOM 198 SD MET A 13 -5.320 -1.576 -7.971 1.00 4.53 S ATOM 199 CE MET A 13 -4.293 -0.603 -6.873 1.00 5.12 C ATOM 0 H MET A 13 -7.742 -5.147 -5.793 1.00 2.37 H new ATOM 0 HA MET A 13 -9.242 -2.610 -6.123 1.00 2.90 H new ATOM 0 HB2 MET A 13 -7.137 -3.853 -7.924 1.00 3.36 H new ATOM 0 HB3 MET A 13 -8.132 -2.475 -8.349 1.00 3.36 H new ATOM 0 HG2 MET A 13 -7.167 -1.166 -6.502 1.00 3.78 H new ATOM 0 HG3 MET A 13 -6.228 -2.551 -5.981 1.00 3.78 H new ATOM 0 HE1 MET A 13 -4.062 0.353 -7.343 1.00 5.12 H new ATOM 0 HE2 MET A 13 -4.824 -0.429 -5.937 1.00 5.12 H new ATOM 0 HE3 MET A 13 -3.367 -1.140 -6.670 1.00 5.12 H new ATOM 209 N GLY A 14 -10.335 -5.322 -6.617 1.00 3.15 N ATOM 210 CA GLY A 14 -11.310 -6.204 -7.239 1.00 3.68 C ATOM 211 C GLY A 14 -12.622 -5.506 -7.546 1.00 3.86 C ATOM 212 O GLY A 14 -12.802 -4.341 -7.205 1.00 3.63 O ATOM 0 H GLY A 14 -10.117 -5.542 -5.645 1.00 3.15 H new ATOM 0 HA2 GLY A 14 -10.893 -6.606 -8.162 1.00 3.68 H new ATOM 0 HA3 GLY A 14 -11.500 -7.051 -6.580 1.00 3.68 H new ATOM 216 N THR A 15 -13.555 -6.235 -8.139 1.00 4.43 N ATOM 217 CA THR A 15 -14.820 -5.654 -8.577 1.00 4.67 C ATOM 218 C THR A 15 -15.676 -5.160 -7.403 1.00 4.26 C ATOM 219 O THR A 15 -16.218 -4.053 -7.443 1.00 4.19 O ATOM 220 CB THR A 15 -15.622 -6.660 -9.445 1.00 5.44 C ATOM 221 OG1 THR A 15 -16.896 -6.112 -9.813 1.00 5.88 O ATOM 222 CG2 THR A 15 -15.825 -7.990 -8.727 1.00 5.97 C ATOM 0 H THR A 15 -13.462 -7.233 -8.329 1.00 4.43 H new ATOM 0 HA THR A 15 -14.571 -4.784 -9.184 1.00 4.67 H new ATOM 0 HB THR A 15 -15.035 -6.844 -10.345 1.00 5.44 H new ATOM 0 HG1 THR A 15 -17.385 -6.761 -10.361 1.00 5.88 H new ATOM 0 HG21 THR A 15 -16.391 -8.667 -9.368 1.00 5.97 H new ATOM 0 HG22 THR A 15 -14.855 -8.432 -8.499 1.00 5.97 H new ATOM 0 HG23 THR A 15 -16.375 -7.823 -7.801 1.00 5.97 H new ATOM 230 N ALA A 16 -15.777 -5.971 -6.355 1.00 4.19 N ATOM 231 CA ALA A 16 -16.636 -5.656 -5.218 1.00 4.01 C ATOM 232 C ALA A 16 -16.065 -4.523 -4.372 1.00 3.32 C ATOM 233 O ALA A 16 -16.722 -3.511 -4.133 1.00 3.20 O ATOM 234 CB ALA A 16 -16.856 -6.895 -4.365 1.00 4.41 C ATOM 0 H ALA A 16 -15.273 -6.854 -6.269 1.00 4.19 H new ATOM 0 HA ALA A 16 -17.595 -5.319 -5.612 1.00 4.01 H new ATOM 0 HB1 ALA A 16 -17.498 -6.646 -3.520 1.00 4.41 H new ATOM 0 HB2 ALA A 16 -17.331 -7.671 -4.966 1.00 4.41 H new ATOM 0 HB3 ALA A 16 -15.897 -7.258 -3.996 1.00 4.41 H new ATOM 240 N CYS A 17 -14.833 -4.706 -3.932 1.00 2.98 N ATOM 241 CA CYS A 17 -14.181 -3.785 -3.007 1.00 2.50 C ATOM 242 C CYS A 17 -13.973 -2.400 -3.642 1.00 2.22 C ATOM 243 O CYS A 17 -14.007 -1.377 -2.954 1.00 2.18 O ATOM 244 CB CYS A 17 -12.862 -4.396 -2.535 1.00 2.33 C ATOM 245 SG CYS A 17 -13.138 -5.922 -1.585 1.00 2.81 S ATOM 0 H CYS A 17 -14.252 -5.498 -4.204 1.00 2.98 H new ATOM 0 HA CYS A 17 -14.827 -3.632 -2.142 1.00 2.50 H new ATOM 0 HB2 CYS A 17 -12.230 -4.612 -3.397 1.00 2.33 H new ATOM 0 HB3 CYS A 17 -12.325 -3.675 -1.919 1.00 2.33 H new ATOM 0 HG CYS A 17 -12.089 -6.178 -0.861 1.00 2.81 H new ATOM 250 N PHE A 18 -13.779 -2.383 -4.961 1.00 2.35 N ATOM 251 CA PHE A 18 -13.531 -1.153 -5.728 1.00 2.43 C ATOM 252 C PHE A 18 -14.675 -0.149 -5.567 1.00 2.49 C ATOM 253 O PHE A 18 -14.466 1.065 -5.647 1.00 2.58 O ATOM 254 CB PHE A 18 -13.348 -1.494 -7.211 1.00 2.91 C ATOM 255 CG PHE A 18 -12.958 -0.329 -8.078 1.00 3.20 C ATOM 256 CD1 PHE A 18 -11.652 0.135 -8.092 1.00 3.33 C ATOM 257 CD2 PHE A 18 -13.900 0.305 -8.870 1.00 3.57 C ATOM 258 CE1 PHE A 18 -11.293 1.212 -8.880 1.00 3.84 C ATOM 259 CE2 PHE A 18 -13.547 1.381 -9.660 1.00 4.04 C ATOM 260 CZ PHE A 18 -12.232 1.811 -9.692 1.00 4.18 C ATOM 0 H PHE A 18 -13.789 -3.226 -5.535 1.00 2.35 H new ATOM 0 HA PHE A 18 -12.622 -0.693 -5.339 1.00 2.43 H new ATOM 0 HB2 PHE A 18 -12.586 -2.268 -7.301 1.00 2.91 H new ATOM 0 HB3 PHE A 18 -14.278 -1.917 -7.590 1.00 2.91 H new ATOM 0 HD1 PHE A 18 -10.906 -0.351 -7.480 1.00 3.33 H new ATOM 0 HD2 PHE A 18 -14.921 -0.046 -8.870 1.00 3.57 H new ATOM 0 HE1 PHE A 18 -10.279 1.583 -8.860 1.00 3.84 H new ATOM 0 HE2 PHE A 18 -14.296 1.886 -10.252 1.00 4.04 H new ATOM 0 HZ PHE A 18 -11.942 2.615 -10.352 1.00 4.18 H new ATOM 270 N VAL A 19 -15.868 -0.663 -5.303 1.00 2.63 N ATOM 271 CA VAL A 19 -17.092 0.138 -5.301 1.00 2.75 C ATOM 272 C VAL A 19 -17.102 1.145 -4.144 1.00 2.50 C ATOM 273 O VAL A 19 -17.801 2.157 -4.195 1.00 2.61 O ATOM 274 CB VAL A 19 -18.345 -0.767 -5.216 1.00 3.19 C ATOM 275 CG1 VAL A 19 -19.626 0.051 -5.288 1.00 3.59 C ATOM 276 CG2 VAL A 19 -18.326 -1.809 -6.322 1.00 3.65 C ATOM 0 H VAL A 19 -16.019 -1.648 -5.084 1.00 2.63 H new ATOM 0 HA VAL A 19 -17.116 0.691 -6.240 1.00 2.75 H new ATOM 0 HB VAL A 19 -18.322 -1.274 -4.252 1.00 3.19 H new ATOM 0 HG11 VAL A 19 -20.487 -0.615 -5.226 1.00 3.59 H new ATOM 0 HG12 VAL A 19 -19.653 0.758 -4.459 1.00 3.59 H new ATOM 0 HG13 VAL A 19 -19.657 0.596 -6.231 1.00 3.59 H new ATOM 0 HG21 VAL A 19 -19.214 -2.436 -6.246 1.00 3.65 H new ATOM 0 HG22 VAL A 19 -18.315 -1.311 -7.291 1.00 3.65 H new ATOM 0 HG23 VAL A 19 -17.435 -2.429 -6.223 1.00 3.65 H new ATOM 286 N LYS A 20 -16.299 0.890 -3.114 1.00 2.35 N ATOM 287 CA LYS A 20 -16.270 1.766 -1.941 1.00 2.40 C ATOM 288 C LYS A 20 -15.401 3.004 -2.194 1.00 2.13 C ATOM 289 O LYS A 20 -15.085 3.749 -1.264 1.00 2.30 O ATOM 290 CB LYS A 20 -15.717 1.019 -0.718 1.00 2.62 C ATOM 291 CG LYS A 20 -16.543 -0.177 -0.269 1.00 3.06 C ATOM 292 CD LYS A 20 -17.967 0.217 0.076 1.00 3.55 C ATOM 293 CE LYS A 20 -18.644 -0.824 0.956 1.00 4.20 C ATOM 294 NZ LYS A 20 -18.533 -2.199 0.399 1.00 4.79 N ATOM 0 H LYS A 20 -15.665 0.093 -3.065 1.00 2.35 H new ATOM 0 HA LYS A 20 -17.296 2.080 -1.749 1.00 2.40 H new ATOM 0 HB2 LYS A 20 -14.706 0.679 -0.945 1.00 2.62 H new ATOM 0 HB3 LYS A 20 -15.639 1.720 0.113 1.00 2.62 H new ATOM 0 HG2 LYS A 20 -16.555 -0.927 -1.060 1.00 3.06 H new ATOM 0 HG3 LYS A 20 -16.073 -0.637 0.600 1.00 3.06 H new ATOM 0 HD2 LYS A 20 -17.964 1.179 0.588 1.00 3.55 H new ATOM 0 HD3 LYS A 20 -18.541 0.346 -0.842 1.00 3.55 H new ATOM 0 HE2 LYS A 20 -18.197 -0.801 1.950 1.00 4.20 H new ATOM 0 HE3 LYS A 20 -19.697 -0.567 1.073 1.00 4.20 H new ATOM 0 HZ1 LYS A 20 -19.185 -2.832 0.904 1.00 4.79 H new ATOM 0 HZ2 LYS A 20 -18.778 -2.185 -0.612 1.00 4.79 H new ATOM 0 HZ3 LYS A 20 -17.558 -2.543 0.514 1.00 4.79 H new ATOM 308 N GLY A 21 -15.019 3.221 -3.452 1.00 1.87 N ATOM 309 CA GLY A 21 -14.244 4.401 -3.800 1.00 1.72 C ATOM 310 C GLY A 21 -12.761 4.186 -3.590 1.00 1.41 C ATOM 311 O GLY A 21 -12.002 5.136 -3.368 1.00 1.40 O ATOM 0 H GLY A 21 -15.232 2.602 -4.234 1.00 1.87 H new ATOM 0 HA2 GLY A 21 -14.429 4.662 -4.842 1.00 1.72 H new ATOM 0 HA3 GLY A 21 -14.577 5.245 -3.196 1.00 1.72 H new ATOM 315 N ALA A 22 -12.335 2.940 -3.735 1.00 1.30 N ATOM 316 CA ALA A 22 -10.996 2.532 -3.336 1.00 1.24 C ATOM 317 C ALA A 22 -9.931 3.081 -4.276 1.00 1.03 C ATOM 318 O ALA A 22 -8.769 3.202 -3.900 1.00 1.06 O ATOM 319 CB ALA A 22 -10.915 1.015 -3.274 1.00 1.46 C ATOM 0 H ALA A 22 -12.902 2.189 -4.129 1.00 1.30 H new ATOM 0 HA ALA A 22 -10.801 2.947 -2.347 1.00 1.24 H new ATOM 0 HB1 ALA A 22 -9.910 0.716 -2.975 1.00 1.46 H new ATOM 0 HB2 ALA A 22 -11.636 0.642 -2.547 1.00 1.46 H new ATOM 0 HB3 ALA A 22 -11.140 0.598 -4.256 1.00 1.46 H new ATOM 325 N ASP A 23 -10.328 3.453 -5.479 1.00 1.00 N ATOM 326 CA ASP A 23 -9.368 3.914 -6.473 1.00 1.04 C ATOM 327 C ASP A 23 -8.580 5.114 -5.953 1.00 0.84 C ATOM 328 O ASP A 23 -7.356 5.141 -6.027 1.00 0.78 O ATOM 329 CB ASP A 23 -10.072 4.280 -7.778 1.00 1.37 C ATOM 330 CG ASP A 23 -9.094 4.696 -8.859 1.00 1.81 C ATOM 331 OD1 ASP A 23 -8.500 3.808 -9.507 1.00 2.42 O ATOM 332 OD2 ASP A 23 -8.920 5.913 -9.077 1.00 2.00 O ATOM 0 H ASP A 23 -11.299 3.447 -5.793 1.00 1.00 H new ATOM 0 HA ASP A 23 -8.673 3.097 -6.667 1.00 1.04 H new ATOM 0 HB2 ASP A 23 -10.655 3.427 -8.126 1.00 1.37 H new ATOM 0 HB3 ASP A 23 -10.775 5.092 -7.594 1.00 1.37 H new ATOM 337 N LYS A 24 -9.266 6.072 -5.354 1.00 0.83 N ATOM 338 CA LYS A 24 -8.601 7.302 -4.943 1.00 0.85 C ATOM 339 C LYS A 24 -7.566 7.031 -3.863 1.00 0.81 C ATOM 340 O LYS A 24 -6.451 7.547 -3.922 1.00 0.83 O ATOM 341 CB LYS A 24 -9.623 8.329 -4.452 1.00 1.04 C ATOM 342 CG LYS A 24 -10.706 8.627 -5.472 1.00 1.35 C ATOM 343 CD LYS A 24 -11.786 9.542 -4.914 1.00 1.89 C ATOM 344 CE LYS A 24 -11.381 11.016 -4.939 1.00 2.46 C ATOM 345 NZ LYS A 24 -10.309 11.339 -3.955 1.00 3.03 N ATOM 0 H LYS A 24 -10.263 6.028 -5.143 1.00 0.83 H new ATOM 0 HA LYS A 24 -8.086 7.709 -5.813 1.00 0.85 H new ATOM 0 HB2 LYS A 24 -10.086 7.962 -3.536 1.00 1.04 H new ATOM 0 HB3 LYS A 24 -9.106 9.255 -4.199 1.00 1.04 H new ATOM 0 HG2 LYS A 24 -10.257 9.091 -6.350 1.00 1.35 H new ATOM 0 HG3 LYS A 24 -11.159 7.692 -5.802 1.00 1.35 H new ATOM 0 HD2 LYS A 24 -12.701 9.411 -5.491 1.00 1.89 H new ATOM 0 HD3 LYS A 24 -12.011 9.249 -3.889 1.00 1.89 H new ATOM 0 HE2 LYS A 24 -11.039 11.277 -5.940 1.00 2.46 H new ATOM 0 HE3 LYS A 24 -12.256 11.632 -4.731 1.00 2.46 H new ATOM 0 HZ1 LYS A 24 -10.482 12.281 -3.550 1.00 3.03 H new ATOM 0 HZ2 LYS A 24 -10.311 10.630 -3.194 1.00 3.03 H new ATOM 0 HZ3 LYS A 24 -9.385 11.331 -4.433 1.00 3.03 H new ATOM 359 N VAL A 25 -7.916 6.190 -2.904 1.00 0.87 N ATOM 360 CA VAL A 25 -7.025 5.887 -1.817 1.00 1.01 C ATOM 361 C VAL A 25 -5.835 5.086 -2.292 1.00 0.81 C ATOM 362 O VAL A 25 -4.714 5.304 -1.844 1.00 0.74 O ATOM 363 CB VAL A 25 -7.754 5.162 -0.686 1.00 1.39 C ATOM 364 CG1 VAL A 25 -8.551 6.156 0.144 1.00 2.26 C ATOM 365 CG2 VAL A 25 -8.670 4.067 -1.193 1.00 1.53 C ATOM 0 H VAL A 25 -8.814 5.709 -2.864 1.00 0.87 H new ATOM 0 HA VAL A 25 -6.656 6.834 -1.423 1.00 1.01 H new ATOM 0 HB VAL A 25 -6.992 4.688 -0.068 1.00 1.39 H new ATOM 0 HG11 VAL A 25 -9.066 5.629 0.947 1.00 2.26 H new ATOM 0 HG12 VAL A 25 -7.876 6.897 0.571 1.00 2.26 H new ATOM 0 HG13 VAL A 25 -9.283 6.655 -0.491 1.00 2.26 H new ATOM 0 HG21 VAL A 25 -9.163 3.585 -0.349 1.00 1.53 H new ATOM 0 HG22 VAL A 25 -9.422 4.499 -1.854 1.00 1.53 H new ATOM 0 HG23 VAL A 25 -8.085 3.329 -1.742 1.00 1.53 H new ATOM 375 N VAL A 26 -6.068 4.154 -3.193 1.00 0.80 N ATOM 376 CA VAL A 26 -4.961 3.415 -3.769 1.00 0.81 C ATOM 377 C VAL A 26 -4.071 4.349 -4.590 1.00 0.67 C ATOM 378 O VAL A 26 -2.861 4.148 -4.675 1.00 0.70 O ATOM 379 CB VAL A 26 -5.394 2.193 -4.617 1.00 1.00 C ATOM 380 CG1 VAL A 26 -6.344 1.297 -3.842 1.00 1.57 C ATOM 381 CG2 VAL A 26 -6.014 2.620 -5.932 1.00 1.37 C ATOM 0 H VAL A 26 -6.992 3.893 -3.537 1.00 0.80 H new ATOM 0 HA VAL A 26 -4.397 3.010 -2.929 1.00 0.81 H new ATOM 0 HB VAL A 26 -4.494 1.621 -4.843 1.00 1.00 H new ATOM 0 HG11 VAL A 26 -6.631 0.448 -4.462 1.00 1.57 H new ATOM 0 HG12 VAL A 26 -5.850 0.937 -2.940 1.00 1.57 H new ATOM 0 HG13 VAL A 26 -7.234 1.862 -3.567 1.00 1.57 H new ATOM 0 HG21 VAL A 26 -6.306 1.737 -6.500 1.00 1.37 H new ATOM 0 HG22 VAL A 26 -6.894 3.233 -5.737 1.00 1.37 H new ATOM 0 HG23 VAL A 26 -5.289 3.198 -6.506 1.00 1.37 H new ATOM 391 N HIS A 27 -4.674 5.361 -5.225 1.00 0.63 N ATOM 392 CA HIS A 27 -3.893 6.367 -5.928 1.00 0.65 C ATOM 393 C HIS A 27 -2.981 7.068 -4.955 1.00 0.55 C ATOM 394 O HIS A 27 -1.829 7.377 -5.267 1.00 0.57 O ATOM 395 CB HIS A 27 -4.780 7.377 -6.653 1.00 0.78 C ATOM 396 CG HIS A 27 -4.000 8.269 -7.563 1.00 0.95 C ATOM 397 ND1 HIS A 27 -3.380 9.423 -7.140 1.00 1.01 N ATOM 398 CD2 HIS A 27 -3.697 8.141 -8.875 1.00 1.21 C ATOM 399 CE1 HIS A 27 -2.729 9.962 -8.150 1.00 1.24 C ATOM 400 NE2 HIS A 27 -2.903 9.206 -9.215 1.00 1.35 N ATOM 0 H HIS A 27 -5.684 5.498 -5.263 1.00 0.63 H new ATOM 0 HA HIS A 27 -3.298 5.861 -6.688 1.00 0.65 H new ATOM 0 HB2 HIS A 27 -5.536 6.844 -7.230 1.00 0.78 H new ATOM 0 HB3 HIS A 27 -5.309 7.984 -5.919 1.00 0.78 H new ATOM 0 HD2 HIS A 27 -4.020 7.348 -9.533 1.00 1.21 H new ATOM 0 HE1 HIS A 27 -2.149 10.872 -8.112 1.00 1.24 H new ATOM 0 HE2 HIS A 27 -2.512 9.384 -10.140 1.00 1.35 H new ATOM 409 N ALA A 28 -3.516 7.312 -3.778 1.00 0.52 N ATOM 410 CA ALA A 28 -2.741 7.885 -2.697 1.00 0.54 C ATOM 411 C ALA A 28 -1.513 7.028 -2.446 1.00 0.49 C ATOM 412 O ALA A 28 -0.415 7.551 -2.359 1.00 0.52 O ATOM 413 CB ALA A 28 -3.576 8.030 -1.435 1.00 0.65 C ATOM 0 H ALA A 28 -4.490 7.121 -3.544 1.00 0.52 H new ATOM 0 HA ALA A 28 -2.422 8.886 -2.985 1.00 0.54 H new ATOM 0 HB1 ALA A 28 -2.965 8.463 -0.643 1.00 0.65 H new ATOM 0 HB2 ALA A 28 -4.427 8.682 -1.634 1.00 0.65 H new ATOM 0 HB3 ALA A 28 -3.935 7.050 -1.122 1.00 0.65 H new ATOM 419 N PHE A 29 -1.706 5.708 -2.392 1.00 0.51 N ATOM 420 CA PHE A 29 -0.615 4.764 -2.250 1.00 0.59 C ATOM 421 C PHE A 29 0.459 5.009 -3.300 1.00 0.59 C ATOM 422 O PHE A 29 1.643 5.117 -2.982 1.00 0.66 O ATOM 423 CB PHE A 29 -1.146 3.350 -2.401 1.00 0.75 C ATOM 424 CG PHE A 29 -1.831 2.834 -1.182 1.00 0.91 C ATOM 425 CD1 PHE A 29 -1.170 2.822 0.026 1.00 1.05 C ATOM 426 CD2 PHE A 29 -3.122 2.348 -1.243 1.00 1.49 C ATOM 427 CE1 PHE A 29 -1.778 2.338 1.156 1.00 1.40 C ATOM 428 CE2 PHE A 29 -3.743 1.861 -0.114 1.00 1.98 C ATOM 429 CZ PHE A 29 -3.068 1.855 1.090 1.00 1.84 C ATOM 0 H PHE A 29 -2.626 5.272 -2.446 1.00 0.51 H new ATOM 0 HA PHE A 29 -0.173 4.897 -1.262 1.00 0.59 H new ATOM 0 HB2 PHE A 29 -1.843 3.321 -3.239 1.00 0.75 H new ATOM 0 HB3 PHE A 29 -0.319 2.686 -2.651 1.00 0.75 H new ATOM 0 HD1 PHE A 29 -0.160 3.199 0.084 1.00 1.05 H new ATOM 0 HD2 PHE A 29 -3.650 2.350 -2.185 1.00 1.49 H new ATOM 0 HE1 PHE A 29 -1.247 2.335 2.097 1.00 1.40 H new ATOM 0 HE2 PHE A 29 -4.754 1.485 -0.171 1.00 1.98 H new ATOM 0 HZ PHE A 29 -3.549 1.473 1.978 1.00 1.84 H new ATOM 439 N LYS A 30 0.029 5.106 -4.553 1.00 0.62 N ATOM 440 CA LYS A 30 0.942 5.344 -5.671 1.00 0.74 C ATOM 441 C LYS A 30 1.870 6.521 -5.388 1.00 0.68 C ATOM 442 O LYS A 30 3.096 6.414 -5.484 1.00 0.79 O ATOM 443 CB LYS A 30 0.144 5.585 -6.958 1.00 0.88 C ATOM 444 CG LYS A 30 0.993 5.945 -8.171 1.00 1.49 C ATOM 445 CD LYS A 30 1.950 4.826 -8.552 1.00 1.85 C ATOM 446 CE LYS A 30 2.698 5.156 -9.835 1.00 2.43 C ATOM 447 NZ LYS A 30 3.702 4.117 -10.187 1.00 2.85 N ATOM 0 H LYS A 30 -0.951 5.023 -4.824 1.00 0.62 H new ATOM 0 HA LYS A 30 1.563 4.457 -5.799 1.00 0.74 H new ATOM 0 HB2 LYS A 30 -0.432 4.688 -7.187 1.00 0.88 H new ATOM 0 HB3 LYS A 30 -0.573 6.387 -6.781 1.00 0.88 H new ATOM 0 HG2 LYS A 30 0.341 6.167 -9.016 1.00 1.49 H new ATOM 0 HG3 LYS A 30 1.561 6.851 -7.959 1.00 1.49 H new ATOM 0 HD2 LYS A 30 2.663 4.663 -7.744 1.00 1.85 H new ATOM 0 HD3 LYS A 30 1.395 3.897 -8.680 1.00 1.85 H new ATOM 0 HE2 LYS A 30 1.984 5.260 -10.652 1.00 2.43 H new ATOM 0 HE3 LYS A 30 3.198 6.118 -9.724 1.00 2.43 H new ATOM 0 HZ1 LYS A 30 4.186 4.386 -11.068 1.00 2.85 H new ATOM 0 HZ2 LYS A 30 4.400 4.035 -9.420 1.00 2.85 H new ATOM 0 HZ3 LYS A 30 3.224 3.203 -10.320 1.00 2.85 H new ATOM 461 N GLU A 31 1.277 7.618 -4.994 1.00 0.61 N ATOM 462 CA GLU A 31 2.020 8.858 -4.770 1.00 0.73 C ATOM 463 C GLU A 31 2.701 8.855 -3.428 1.00 0.72 C ATOM 464 O GLU A 31 3.752 9.469 -3.257 1.00 0.83 O ATOM 465 CB GLU A 31 1.078 10.059 -4.888 1.00 0.87 C ATOM 466 CG GLU A 31 0.334 10.121 -6.212 1.00 1.24 C ATOM 467 CD GLU A 31 1.250 10.396 -7.383 1.00 1.84 C ATOM 468 OE1 GLU A 31 1.858 9.434 -7.898 1.00 2.23 O ATOM 469 OE2 GLU A 31 1.367 11.566 -7.794 1.00 2.21 O ATOM 0 H GLU A 31 0.275 7.691 -4.817 1.00 0.61 H new ATOM 0 HA GLU A 31 2.794 8.933 -5.534 1.00 0.73 H new ATOM 0 HB2 GLU A 31 0.353 10.023 -4.075 1.00 0.87 H new ATOM 0 HB3 GLU A 31 1.654 10.976 -4.761 1.00 0.87 H new ATOM 0 HG2 GLU A 31 -0.186 9.177 -6.376 1.00 1.24 H new ATOM 0 HG3 GLU A 31 -0.427 10.900 -6.160 1.00 1.24 H new ATOM 476 N GLN A 32 2.102 8.171 -2.489 1.00 0.70 N ATOM 477 CA GLN A 32 2.635 8.079 -1.170 1.00 0.85 C ATOM 478 C GLN A 32 3.920 7.278 -1.177 1.00 0.92 C ATOM 479 O GLN A 32 4.699 7.359 -0.229 1.00 1.16 O ATOM 480 CB GLN A 32 1.618 7.489 -0.222 1.00 0.89 C ATOM 481 CG GLN A 32 1.692 5.993 -0.136 1.00 1.46 C ATOM 482 CD GLN A 32 1.413 5.489 1.251 1.00 1.62 C ATOM 483 OE1 GLN A 32 0.836 4.427 1.431 1.00 2.54 O ATOM 484 NE2 GLN A 32 1.865 6.228 2.248 1.00 1.18 N ATOM 0 H GLN A 32 1.228 7.663 -2.625 1.00 0.70 H new ATOM 0 HA GLN A 32 2.868 9.083 -0.815 1.00 0.85 H new ATOM 0 HB2 GLN A 32 1.768 7.912 0.771 1.00 0.89 H new ATOM 0 HB3 GLN A 32 0.618 7.779 -0.545 1.00 0.89 H new ATOM 0 HG2 GLN A 32 0.975 5.555 -0.831 1.00 1.46 H new ATOM 0 HG3 GLN A 32 2.682 5.662 -0.449 1.00 1.46 H new ATOM 0 HE21 GLN A 32 2.342 7.109 2.055 1.00 1.18 H new ATOM 0 HE22 GLN A 32 1.737 5.918 3.211 1.00 1.18 H new ATOM 493 N LEU A 33 4.133 6.480 -2.239 1.00 0.81 N ATOM 494 CA LEU A 33 5.417 5.862 -2.430 1.00 0.93 C ATOM 495 C LEU A 33 6.409 6.960 -2.413 1.00 1.07 C ATOM 496 O LEU A 33 7.360 6.951 -1.633 1.00 1.69 O ATOM 497 CB LEU A 33 5.506 5.099 -3.748 1.00 1.17 C ATOM 498 CG LEU A 33 6.583 4.011 -3.783 1.00 1.42 C ATOM 499 CD1 LEU A 33 7.130 3.779 -5.155 1.00 2.06 C ATOM 500 CD2 LEU A 33 7.740 4.313 -2.882 1.00 1.99 C ATOM 0 H LEU A 33 3.437 6.263 -2.953 1.00 0.81 H new ATOM 0 HA LEU A 33 5.597 5.128 -1.644 1.00 0.93 H new ATOM 0 HB2 LEU A 33 4.539 4.641 -3.954 1.00 1.17 H new ATOM 0 HB3 LEU A 33 5.700 5.809 -4.552 1.00 1.17 H new ATOM 0 HG LEU A 33 6.068 3.115 -3.436 1.00 1.42 H new ATOM 0 HD11 LEU A 33 7.889 2.998 -5.117 1.00 2.06 H new ATOM 0 HD12 LEU A 33 6.324 3.470 -5.821 1.00 2.06 H new ATOM 0 HD13 LEU A 33 7.576 4.700 -5.529 1.00 2.06 H new ATOM 0 HD21 LEU A 33 8.472 3.508 -2.948 1.00 1.99 H new ATOM 0 HD22 LEU A 33 8.204 5.251 -3.187 1.00 1.99 H new ATOM 0 HD23 LEU A 33 7.388 4.400 -1.854 1.00 1.99 H new ATOM 512 N LYS A 34 6.158 7.890 -3.317 1.00 0.94 N ATOM 513 CA LYS A 34 6.832 9.189 -3.365 1.00 1.45 C ATOM 514 C LYS A 34 8.282 9.032 -3.789 1.00 1.39 C ATOM 515 O LYS A 34 8.918 9.954 -4.302 1.00 1.76 O ATOM 516 CB LYS A 34 6.640 9.901 -2.012 1.00 2.17 C ATOM 517 CG LYS A 34 7.669 9.594 -0.914 1.00 2.88 C ATOM 518 CD LYS A 34 8.934 10.428 -1.042 1.00 3.44 C ATOM 519 CE LYS A 34 10.000 9.999 -0.040 1.00 3.73 C ATOM 520 NZ LYS A 34 9.496 10.005 1.360 1.00 4.48 N ATOM 0 H LYS A 34 5.467 7.767 -4.057 1.00 0.94 H new ATOM 0 HA LYS A 34 6.386 9.827 -4.128 1.00 1.45 H new ATOM 0 HB2 LYS A 34 6.645 10.976 -2.191 1.00 2.17 H new ATOM 0 HB3 LYS A 34 5.651 9.646 -1.631 1.00 2.17 H new ATOM 0 HG2 LYS A 34 7.217 9.775 0.061 1.00 2.88 H new ATOM 0 HG3 LYS A 34 7.931 8.537 -0.953 1.00 2.88 H new ATOM 0 HD2 LYS A 34 9.329 10.336 -2.054 1.00 3.44 H new ATOM 0 HD3 LYS A 34 8.693 11.480 -0.888 1.00 3.44 H new ATOM 0 HE2 LYS A 34 10.351 8.999 -0.293 1.00 3.73 H new ATOM 0 HE3 LYS A 34 10.858 10.667 -0.118 1.00 3.73 H new ATOM 0 HZ1 LYS A 34 10.294 9.890 2.017 1.00 4.48 H new ATOM 0 HZ2 LYS A 34 9.016 10.907 1.552 1.00 4.48 H new ATOM 0 HZ3 LYS A 34 8.825 9.221 1.491 1.00 4.48 H new ATOM 534 N ILE A 35 8.740 7.817 -3.577 1.00 1.35 N ATOM 535 CA ILE A 35 9.955 7.260 -4.106 1.00 1.63 C ATOM 536 C ILE A 35 11.197 8.065 -3.761 1.00 1.96 C ATOM 537 O ILE A 35 11.161 9.029 -3.002 1.00 2.64 O ATOM 538 CB ILE A 35 9.867 7.022 -5.626 1.00 2.12 C ATOM 539 CG1 ILE A 35 8.443 7.149 -6.147 1.00 2.74 C ATOM 540 CG2 ILE A 35 10.332 5.618 -5.911 1.00 2.59 C ATOM 541 CD1 ILE A 35 8.352 7.351 -7.643 1.00 3.76 C ATOM 0 H ILE A 35 8.236 7.152 -2.991 1.00 1.35 H new ATOM 0 HA ILE A 35 10.063 6.295 -3.611 1.00 1.63 H new ATOM 0 HB ILE A 35 10.484 7.774 -6.118 1.00 2.12 H new ATOM 0 HG12 ILE A 35 7.887 6.251 -5.877 1.00 2.74 H new ATOM 0 HG13 ILE A 35 7.957 7.987 -5.647 1.00 2.74 H new ATOM 0 HG21 ILE A 35 10.278 5.427 -6.983 1.00 2.59 H new ATOM 0 HG22 ILE A 35 11.361 5.500 -5.573 1.00 2.59 H new ATOM 0 HG23 ILE A 35 9.693 4.909 -5.384 1.00 2.59 H new ATOM 0 HD11 ILE A 35 7.305 7.432 -7.936 1.00 3.76 H new ATOM 0 HD12 ILE A 35 8.878 8.265 -7.919 1.00 3.76 H new ATOM 0 HD13 ILE A 35 8.807 6.502 -8.153 1.00 3.76 H new ATOM 553 N ASP A 36 12.301 7.604 -4.301 1.00 2.13 N ATOM 554 CA ASP A 36 13.612 8.122 -3.983 1.00 2.80 C ATOM 555 C ASP A 36 14.531 7.763 -5.111 1.00 3.12 C ATOM 556 O ASP A 36 15.295 8.585 -5.614 1.00 3.82 O ATOM 557 CB ASP A 36 14.129 7.470 -2.708 1.00 3.08 C ATOM 558 CG ASP A 36 15.312 8.205 -2.115 1.00 3.97 C ATOM 559 OD1 ASP A 36 15.099 9.183 -1.374 1.00 4.62 O ATOM 560 OD2 ASP A 36 16.463 7.806 -2.383 1.00 4.20 O ATOM 0 H ASP A 36 12.314 6.847 -4.984 1.00 2.13 H new ATOM 0 HA ASP A 36 13.564 9.202 -3.841 1.00 2.80 H new ATOM 0 HB2 ASP A 36 13.325 7.431 -1.973 1.00 3.08 H new ATOM 0 HB3 ASP A 36 14.416 6.440 -2.922 1.00 3.08 H new ATOM 565 N ILE A 37 14.383 6.511 -5.529 1.00 2.97 N ATOM 566 CA ILE A 37 15.263 5.897 -6.529 1.00 3.62 C ATOM 567 C ILE A 37 14.702 4.577 -7.025 1.00 3.68 C ATOM 568 O ILE A 37 15.271 3.936 -7.904 1.00 4.36 O ATOM 569 CB ILE A 37 16.620 5.538 -5.923 1.00 4.24 C ATOM 570 CG1 ILE A 37 16.362 4.859 -4.590 1.00 4.13 C ATOM 571 CG2 ILE A 37 17.555 6.735 -5.804 1.00 4.75 C ATOM 572 CD1 ILE A 37 17.592 4.670 -3.725 1.00 5.00 C ATOM 0 H ILE A 37 13.651 5.889 -5.187 1.00 2.97 H new ATOM 0 HA ILE A 37 15.351 6.630 -7.331 1.00 3.62 H new ATOM 0 HB ILE A 37 17.148 4.856 -6.589 1.00 4.24 H new ATOM 0 HG12 ILE A 37 15.631 5.446 -4.034 1.00 4.13 H new ATOM 0 HG13 ILE A 37 15.912 3.884 -4.776 1.00 4.13 H new ATOM 0 HG21 ILE A 37 18.501 6.416 -5.367 1.00 4.75 H new ATOM 0 HG22 ILE A 37 17.736 7.155 -6.793 1.00 4.75 H new ATOM 0 HG23 ILE A 37 17.098 7.492 -5.166 1.00 4.75 H new ATOM 0 HD11 ILE A 37 17.310 4.178 -2.794 1.00 5.00 H new ATOM 0 HD12 ILE A 37 18.319 4.055 -4.255 1.00 5.00 H new ATOM 0 HD13 ILE A 37 18.033 5.642 -3.502 1.00 5.00 H new ATOM 584 N GLY A 38 13.569 4.203 -6.482 1.00 3.22 N ATOM 585 CA GLY A 38 13.115 2.843 -6.557 1.00 3.64 C ATOM 586 C GLY A 38 11.854 2.747 -5.782 1.00 3.45 C ATOM 587 O GLY A 38 10.810 2.332 -6.278 1.00 4.13 O ATOM 0 H GLY A 38 12.942 4.831 -5.980 1.00 3.22 H new ATOM 0 HA2 GLY A 38 12.950 2.551 -7.594 1.00 3.64 H new ATOM 0 HA3 GLY A 38 13.866 2.166 -6.151 1.00 3.64 H new ATOM 591 N ASP A 39 11.982 3.221 -4.560 1.00 2.80 N ATOM 592 CA ASP A 39 10.901 3.337 -3.637 1.00 2.71 C ATOM 593 C ASP A 39 11.345 4.091 -2.437 1.00 2.33 C ATOM 594 O ASP A 39 12.478 3.949 -1.999 1.00 2.74 O ATOM 595 CB ASP A 39 10.369 1.971 -3.292 1.00 3.05 C ATOM 596 CG ASP A 39 10.325 1.680 -1.815 1.00 3.76 C ATOM 597 OD1 ASP A 39 11.389 1.670 -1.188 1.00 4.14 O ATOM 598 OD2 ASP A 39 9.212 1.499 -1.264 1.00 4.31 O ATOM 0 H ASP A 39 12.873 3.543 -4.182 1.00 2.80 H new ATOM 0 HA ASP A 39 10.083 3.896 -4.090 1.00 2.71 H new ATOM 0 HB2 ASP A 39 9.363 1.871 -3.701 1.00 3.05 H new ATOM 0 HB3 ASP A 39 10.988 1.218 -3.781 1.00 3.05 H new ATOM 603 N VAL A 40 10.449 4.989 -2.072 1.00 1.99 N ATOM 604 CA VAL A 40 10.404 5.743 -0.819 1.00 2.05 C ATOM 605 C VAL A 40 11.748 6.203 -0.303 1.00 2.30 C ATOM 606 O VAL A 40 12.045 7.394 -0.229 1.00 2.96 O ATOM 607 CB VAL A 40 9.629 4.960 0.276 1.00 1.94 C ATOM 608 CG1 VAL A 40 10.191 3.596 0.605 1.00 2.24 C ATOM 609 CG2 VAL A 40 9.567 5.749 1.533 1.00 2.34 C ATOM 0 H VAL A 40 9.672 5.234 -2.686 1.00 1.99 H new ATOM 0 HA VAL A 40 9.865 6.659 -1.062 1.00 2.05 H new ATOM 0 HB VAL A 40 8.639 4.801 -0.152 1.00 1.94 H new ATOM 0 HG11 VAL A 40 9.582 3.129 1.379 1.00 2.24 H new ATOM 0 HG12 VAL A 40 10.181 2.973 -0.289 1.00 2.24 H new ATOM 0 HG13 VAL A 40 11.215 3.701 0.963 1.00 2.24 H new ATOM 0 HG21 VAL A 40 9.021 5.186 2.290 1.00 2.34 H new ATOM 0 HG22 VAL A 40 10.578 5.947 1.888 1.00 2.34 H new ATOM 0 HG23 VAL A 40 9.057 6.694 1.345 1.00 2.34 H new ATOM 619 N THR A 41 12.522 5.244 0.042 1.00 2.14 N ATOM 620 CA THR A 41 13.848 5.449 0.588 1.00 2.64 C ATOM 621 C THR A 41 14.758 4.285 0.246 1.00 2.56 C ATOM 622 O THR A 41 15.777 4.476 -0.420 1.00 2.86 O ATOM 623 CB THR A 41 13.808 5.680 2.117 1.00 3.16 C ATOM 624 OG1 THR A 41 12.921 6.764 2.427 1.00 3.46 O ATOM 625 CG2 THR A 41 15.195 5.992 2.657 1.00 3.83 C ATOM 0 H THR A 41 12.262 4.261 -0.042 1.00 2.14 H new ATOM 0 HA THR A 41 14.253 6.351 0.130 1.00 2.64 H new ATOM 0 HB THR A 41 13.448 4.765 2.587 1.00 3.16 H new ATOM 0 HG1 THR A 41 12.900 6.903 3.397 1.00 3.46 H new ATOM 0 HG21 THR A 41 15.139 6.150 3.734 1.00 3.83 H new ATOM 0 HG22 THR A 41 15.863 5.157 2.447 1.00 3.83 H new ATOM 0 HG23 THR A 41 15.578 6.893 2.177 1.00 3.83 H new ATOM 633 N PRO A 42 14.427 3.059 0.671 1.00 2.63 N ATOM 634 CA PRO A 42 15.285 1.932 0.455 1.00 2.78 C ATOM 635 C PRO A 42 15.067 1.201 -0.868 1.00 2.23 C ATOM 636 O PRO A 42 15.477 0.044 -0.994 1.00 2.68 O ATOM 637 CB PRO A 42 14.985 1.011 1.646 1.00 3.58 C ATOM 638 CG PRO A 42 13.893 1.687 2.411 1.00 3.83 C ATOM 639 CD PRO A 42 13.276 2.669 1.463 1.00 3.17 C ATOM 0 HA PRO A 42 16.324 2.256 0.388 1.00 2.78 H new ATOM 0 HB2 PRO A 42 14.673 0.023 1.308 1.00 3.58 H new ATOM 0 HB3 PRO A 42 15.870 0.872 2.267 1.00 3.58 H new ATOM 0 HG2 PRO A 42 13.155 0.964 2.760 1.00 3.83 H new ATOM 0 HG3 PRO A 42 14.288 2.191 3.293 1.00 3.83 H new ATOM 0 HD2 PRO A 42 12.492 2.217 0.855 1.00 3.17 H new ATOM 0 HD3 PRO A 42 12.828 3.516 1.982 1.00 3.17 H new ATOM 647 N ASP A 43 14.360 1.826 -1.822 1.00 1.68 N ATOM 648 CA ASP A 43 14.451 1.413 -3.227 1.00 2.02 C ATOM 649 C ASP A 43 13.521 0.244 -3.477 1.00 1.92 C ATOM 650 O ASP A 43 13.362 -0.238 -4.598 1.00 2.45 O ATOM 651 CB ASP A 43 15.907 1.071 -3.595 1.00 2.73 C ATOM 652 CG ASP A 43 16.087 0.579 -5.018 1.00 3.63 C ATOM 653 OD1 ASP A 43 16.128 1.422 -5.942 1.00 4.26 O ATOM 654 OD2 ASP A 43 16.129 -0.649 -5.223 1.00 4.00 O ATOM 0 H ASP A 43 13.728 2.608 -1.648 1.00 1.68 H new ATOM 0 HA ASP A 43 14.139 2.238 -3.868 1.00 2.02 H new ATOM 0 HB2 ASP A 43 16.525 1.956 -3.447 1.00 2.73 H new ATOM 0 HB3 ASP A 43 16.274 0.308 -2.909 1.00 2.73 H new ATOM 659 N GLY A 44 12.867 -0.181 -2.422 1.00 1.56 N ATOM 660 CA GLY A 44 11.839 -1.164 -2.572 1.00 1.72 C ATOM 661 C GLY A 44 11.312 -1.685 -1.267 1.00 1.52 C ATOM 662 O GLY A 44 11.272 -2.898 -1.050 1.00 2.01 O ATOM 0 H GLY A 44 13.030 0.137 -1.467 1.00 1.56 H new ATOM 0 HA2 GLY A 44 11.015 -0.733 -3.141 1.00 1.72 H new ATOM 0 HA3 GLY A 44 12.228 -1.998 -3.156 1.00 1.72 H new ATOM 666 N ARG A 45 10.901 -0.772 -0.402 1.00 1.08 N ATOM 667 CA ARG A 45 10.179 -1.133 0.778 1.00 1.04 C ATOM 668 C ARG A 45 8.782 -1.559 0.387 1.00 0.95 C ATOM 669 O ARG A 45 8.362 -2.665 0.713 1.00 1.30 O ATOM 670 CB ARG A 45 10.127 0.035 1.752 1.00 1.03 C ATOM 671 CG ARG A 45 11.085 -0.118 2.916 1.00 1.37 C ATOM 672 CD ARG A 45 10.872 0.955 3.968 1.00 1.78 C ATOM 673 NE ARG A 45 11.970 0.995 4.933 1.00 2.21 N ATOM 674 CZ ARG A 45 12.053 1.881 5.925 1.00 2.73 C ATOM 675 NH1 ARG A 45 11.041 2.700 6.177 1.00 3.14 N ATOM 676 NH2 ARG A 45 13.139 1.925 6.685 1.00 3.34 N ATOM 0 H ARG A 45 11.063 0.229 -0.509 1.00 1.08 H new ATOM 0 HA ARG A 45 10.686 -1.960 1.275 1.00 1.04 H new ATOM 0 HB2 ARG A 45 10.358 0.956 1.218 1.00 1.03 H new ATOM 0 HB3 ARG A 45 9.112 0.135 2.136 1.00 1.03 H new ATOM 0 HG2 ARG A 45 10.953 -1.101 3.368 1.00 1.37 H new ATOM 0 HG3 ARG A 45 12.111 -0.070 2.551 1.00 1.37 H new ATOM 0 HD2 ARG A 45 10.779 1.927 3.483 1.00 1.78 H new ATOM 0 HD3 ARG A 45 9.934 0.769 4.492 1.00 1.78 H new ATOM 0 HE ARG A 45 12.715 0.305 4.842 1.00 2.21 H new ATOM 0 HH11 ARG A 45 10.194 2.654 5.610 1.00 3.14 H new ATOM 0 HH12 ARG A 45 11.109 3.376 6.937 1.00 3.14 H new ATOM 0 HH21 ARG A 45 13.910 1.281 6.510 1.00 3.34 H new ATOM 0 HH22 ARG A 45 13.203 2.603 7.444 1.00 3.34 H new ATOM 690 N PHE A 46 8.071 -0.709 -0.348 1.00 0.77 N ATOM 691 CA PHE A 46 6.740 -1.042 -0.739 1.00 0.81 C ATOM 692 C PHE A 46 6.486 -0.902 -2.236 1.00 0.98 C ATOM 693 O PHE A 46 6.631 0.162 -2.835 1.00 1.61 O ATOM 694 CB PHE A 46 5.732 -0.266 0.096 1.00 1.33 C ATOM 695 CG PHE A 46 5.520 1.219 -0.157 1.00 1.09 C ATOM 696 CD1 PHE A 46 6.558 2.152 -0.267 1.00 1.27 C ATOM 697 CD2 PHE A 46 4.218 1.692 -0.167 1.00 1.28 C ATOM 698 CE1 PHE A 46 6.260 3.515 -0.371 1.00 1.79 C ATOM 699 CE2 PHE A 46 3.934 3.021 -0.291 1.00 1.77 C ATOM 700 CZ PHE A 46 4.948 3.927 -0.381 1.00 2.07 C ATOM 0 H PHE A 46 8.404 0.199 -0.672 1.00 0.77 H new ATOM 0 HA PHE A 46 6.608 -2.105 -0.537 1.00 0.81 H new ATOM 0 HB2 PHE A 46 4.766 -0.757 -0.023 1.00 1.33 H new ATOM 0 HB3 PHE A 46 6.021 -0.379 1.141 1.00 1.33 H new ATOM 0 HD1 PHE A 46 7.586 1.821 -0.272 1.00 1.27 H new ATOM 0 HD2 PHE A 46 3.404 0.988 -0.074 1.00 1.28 H new ATOM 0 HE1 PHE A 46 7.057 4.240 -0.443 1.00 1.79 H new ATOM 0 HE2 PHE A 46 2.907 3.354 -0.318 1.00 1.77 H new ATOM 0 HZ PHE A 46 4.719 4.979 -0.461 1.00 2.07 H new ATOM 710 N SER A 47 6.110 -2.026 -2.821 1.00 0.83 N ATOM 711 CA SER A 47 5.728 -2.109 -4.222 1.00 1.07 C ATOM 712 C SER A 47 4.261 -2.478 -4.294 1.00 1.07 C ATOM 713 O SER A 47 3.877 -3.610 -3.994 1.00 1.22 O ATOM 714 CB SER A 47 6.589 -3.149 -4.945 1.00 1.34 C ATOM 715 OG SER A 47 6.543 -4.403 -4.281 1.00 1.91 O ATOM 0 H SER A 47 6.060 -2.919 -2.331 1.00 0.83 H new ATOM 0 HA SER A 47 5.888 -1.149 -4.714 1.00 1.07 H new ATOM 0 HB2 SER A 47 6.240 -3.265 -5.971 1.00 1.34 H new ATOM 0 HB3 SER A 47 7.620 -2.799 -4.997 1.00 1.34 H new ATOM 0 HG SER A 47 5.611 -4.641 -4.096 1.00 1.91 H new ATOM 721 N ILE A 48 3.452 -1.505 -4.652 1.00 1.27 N ATOM 722 CA ILE A 48 2.011 -1.629 -4.571 1.00 1.50 C ATOM 723 C ILE A 48 1.447 -2.555 -5.654 1.00 1.43 C ATOM 724 O ILE A 48 1.674 -2.339 -6.847 1.00 1.75 O ATOM 725 CB ILE A 48 1.354 -0.227 -4.653 1.00 2.21 C ATOM 726 CG1 ILE A 48 1.762 0.506 -5.926 1.00 2.84 C ATOM 727 CG2 ILE A 48 1.733 0.625 -3.455 1.00 2.84 C ATOM 728 CD1 ILE A 48 0.673 0.526 -6.957 1.00 3.19 C ATOM 0 H ILE A 48 3.774 -0.605 -5.008 1.00 1.27 H new ATOM 0 HA ILE A 48 1.772 -2.084 -3.610 1.00 1.50 H new ATOM 0 HB ILE A 48 0.276 -0.385 -4.661 1.00 2.21 H new ATOM 0 HG12 ILE A 48 2.040 1.530 -5.677 1.00 2.84 H new ATOM 0 HG13 ILE A 48 2.647 0.029 -6.347 1.00 2.84 H new ATOM 0 HG21 ILE A 48 1.258 1.603 -3.539 1.00 2.84 H new ATOM 0 HG22 ILE A 48 1.398 0.136 -2.540 1.00 2.84 H new ATOM 0 HG23 ILE A 48 2.816 0.749 -3.424 1.00 2.84 H new ATOM 0 HD11 ILE A 48 1.019 1.061 -7.842 1.00 3.19 H new ATOM 0 HD12 ILE A 48 0.412 -0.496 -7.230 1.00 3.19 H new ATOM 0 HD13 ILE A 48 -0.204 1.028 -6.550 1.00 3.19 H new ATOM 740 N ASP A 49 0.763 -3.619 -5.236 1.00 1.31 N ATOM 741 CA ASP A 49 -0.032 -4.412 -6.173 1.00 1.69 C ATOM 742 C ASP A 49 -1.119 -5.223 -5.467 1.00 1.64 C ATOM 743 O ASP A 49 -0.966 -5.707 -4.347 1.00 1.41 O ATOM 744 CB ASP A 49 0.853 -5.345 -7.012 1.00 2.12 C ATOM 745 CG ASP A 49 1.415 -6.516 -6.233 1.00 2.77 C ATOM 746 OD1 ASP A 49 0.739 -7.565 -6.160 1.00 3.22 O ATOM 747 OD2 ASP A 49 2.549 -6.409 -5.729 1.00 3.31 O ATOM 0 H ASP A 49 0.742 -3.948 -4.271 1.00 1.31 H new ATOM 0 HA ASP A 49 -0.521 -3.700 -6.838 1.00 1.69 H new ATOM 0 HB2 ASP A 49 0.271 -5.725 -7.852 1.00 2.12 H new ATOM 0 HB3 ASP A 49 1.678 -4.769 -7.430 1.00 2.12 H new ATOM 752 N THR A 50 -2.246 -5.275 -6.155 1.00 2.02 N ATOM 753 CA THR A 50 -3.428 -6.064 -5.816 1.00 2.18 C ATOM 754 C THR A 50 -3.181 -7.516 -5.354 1.00 2.22 C ATOM 755 O THR A 50 -3.744 -7.935 -4.348 1.00 2.15 O ATOM 756 CB THR A 50 -4.360 -6.084 -7.041 1.00 2.76 C ATOM 757 OG1 THR A 50 -4.550 -4.742 -7.512 1.00 3.22 O ATOM 758 CG2 THR A 50 -5.708 -6.697 -6.704 1.00 3.25 C ATOM 0 H THR A 50 -2.373 -4.740 -7.014 1.00 2.02 H new ATOM 0 HA THR A 50 -3.862 -5.570 -4.946 1.00 2.18 H new ATOM 0 HB THR A 50 -3.895 -6.695 -7.815 1.00 2.76 H new ATOM 0 HG1 THR A 50 -5.142 -4.750 -8.293 1.00 3.22 H new ATOM 0 HG21 THR A 50 -6.341 -6.695 -7.592 1.00 3.25 H new ATOM 0 HG22 THR A 50 -5.566 -7.722 -6.362 1.00 3.25 H new ATOM 0 HG23 THR A 50 -6.186 -6.114 -5.916 1.00 3.25 H new ATOM 766 N LEU A 51 -2.331 -8.253 -6.069 1.00 2.53 N ATOM 767 CA LEU A 51 -2.495 -9.715 -6.217 1.00 2.91 C ATOM 768 C LEU A 51 -2.626 -10.534 -4.918 1.00 2.86 C ATOM 769 O LEU A 51 -3.435 -11.461 -4.872 1.00 3.11 O ATOM 770 CB LEU A 51 -1.339 -10.277 -7.048 1.00 3.32 C ATOM 771 CG LEU A 51 -1.264 -9.765 -8.488 1.00 3.88 C ATOM 772 CD1 LEU A 51 -0.070 -10.371 -9.207 1.00 4.31 C ATOM 773 CD2 LEU A 51 -2.552 -10.078 -9.236 1.00 4.45 C ATOM 0 H LEU A 51 -1.521 -7.871 -6.557 1.00 2.53 H new ATOM 0 HA LEU A 51 -3.460 -9.826 -6.711 1.00 2.91 H new ATOM 0 HB2 LEU A 51 -0.402 -10.039 -6.545 1.00 3.32 H new ATOM 0 HB3 LEU A 51 -1.422 -11.364 -7.069 1.00 3.32 H new ATOM 0 HG LEU A 51 -1.138 -8.683 -8.461 1.00 3.88 H new ATOM 0 HD11 LEU A 51 -0.032 -9.996 -10.230 1.00 4.31 H new ATOM 0 HD12 LEU A 51 0.847 -10.096 -8.686 1.00 4.31 H new ATOM 0 HD13 LEU A 51 -0.167 -11.457 -9.222 1.00 4.31 H new ATOM 0 HD21 LEU A 51 -2.479 -9.706 -10.258 1.00 4.45 H new ATOM 0 HD22 LEU A 51 -2.710 -11.156 -9.253 1.00 4.45 H new ATOM 0 HD23 LEU A 51 -3.391 -9.596 -8.734 1.00 4.45 H new ATOM 785 N ARG A 52 -1.855 -10.234 -3.882 1.00 2.70 N ATOM 786 CA ARG A 52 -1.981 -10.970 -2.614 1.00 2.89 C ATOM 787 C ARG A 52 -3.369 -10.755 -1.995 1.00 2.74 C ATOM 788 O ARG A 52 -4.117 -11.696 -1.724 1.00 3.03 O ATOM 789 CB ARG A 52 -0.882 -10.530 -1.646 1.00 3.01 C ATOM 790 CG ARG A 52 -0.768 -11.375 -0.388 1.00 3.73 C ATOM 791 CD ARG A 52 -0.301 -12.789 -0.693 1.00 4.23 C ATOM 792 NE ARG A 52 0.049 -13.520 0.524 1.00 4.78 N ATOM 793 CZ ARG A 52 -0.402 -14.734 0.828 1.00 5.52 C ATOM 794 NH1 ARG A 52 -1.170 -15.401 -0.024 1.00 5.84 N ATOM 795 NH2 ARG A 52 -0.045 -15.302 1.976 1.00 6.26 N ATOM 0 H ARG A 52 -1.145 -9.501 -3.884 1.00 2.70 H new ATOM 0 HA ARG A 52 -1.866 -12.035 -2.814 1.00 2.89 H new ATOM 0 HB2 ARG A 52 0.074 -10.551 -2.169 1.00 3.01 H new ATOM 0 HB3 ARG A 52 -1.064 -9.495 -1.357 1.00 3.01 H new ATOM 0 HG2 ARG A 52 -0.070 -10.904 0.303 1.00 3.73 H new ATOM 0 HG3 ARG A 52 -1.736 -11.413 0.113 1.00 3.73 H new ATOM 0 HD2 ARG A 52 -1.087 -13.325 -1.225 1.00 4.23 H new ATOM 0 HD3 ARG A 52 0.564 -12.751 -1.356 1.00 4.23 H new ATOM 0 HE ARG A 52 0.682 -13.069 1.185 1.00 4.78 H new ATOM 0 HH11 ARG A 52 -1.419 -14.983 -0.921 1.00 5.84 H new ATOM 0 HH12 ARG A 52 -1.511 -16.331 0.218 1.00 5.84 H new ATOM 0 HH21 ARG A 52 0.572 -14.807 2.620 1.00 6.26 H new ATOM 0 HH22 ARG A 52 -0.389 -16.233 2.213 1.00 6.26 H new ATOM 809 N CYS A 53 -3.656 -9.489 -1.771 1.00 2.45 N ATOM 810 CA CYS A 53 -4.927 -8.982 -1.259 1.00 2.49 C ATOM 811 C CYS A 53 -6.062 -9.242 -2.265 1.00 2.65 C ATOM 812 O CYS A 53 -5.800 -9.717 -3.371 1.00 2.79 O ATOM 813 CB CYS A 53 -4.812 -7.513 -0.879 1.00 2.60 C ATOM 814 SG CYS A 53 -6.249 -6.888 0.011 1.00 3.04 S ATOM 0 H CYS A 53 -2.981 -8.744 -1.947 1.00 2.45 H new ATOM 0 HA CYS A 53 -5.178 -9.525 -0.348 1.00 2.49 H new ATOM 0 HB2 CYS A 53 -3.924 -7.373 -0.263 1.00 2.60 H new ATOM 0 HB3 CYS A 53 -4.669 -6.922 -1.783 1.00 2.60 H new ATOM 0 HG CYS A 53 -6.069 -5.633 0.298 1.00 3.04 H new ATOM 819 N VAL A 54 -7.322 -8.966 -1.871 1.00 2.91 N ATOM 820 CA VAL A 54 -8.525 -9.521 -2.519 1.00 3.32 C ATOM 821 C VAL A 54 -8.709 -10.972 -2.094 1.00 3.50 C ATOM 822 O VAL A 54 -9.244 -11.817 -2.812 1.00 4.01 O ATOM 823 CB VAL A 54 -8.497 -9.422 -4.078 1.00 3.67 C ATOM 824 CG1 VAL A 54 -9.858 -9.753 -4.683 1.00 4.32 C ATOM 825 CG2 VAL A 54 -8.059 -8.043 -4.541 1.00 3.77 C ATOM 0 H VAL A 54 -7.533 -8.347 -1.088 1.00 2.91 H new ATOM 0 HA VAL A 54 -9.368 -8.914 -2.189 1.00 3.32 H new ATOM 0 HB VAL A 54 -7.770 -10.156 -4.425 1.00 3.67 H new ATOM 0 HG11 VAL A 54 -9.802 -9.674 -5.769 1.00 4.32 H new ATOM 0 HG12 VAL A 54 -10.142 -10.769 -4.407 1.00 4.32 H new ATOM 0 HG13 VAL A 54 -10.604 -9.053 -4.306 1.00 4.32 H new ATOM 0 HG21 VAL A 54 -8.051 -8.010 -5.630 1.00 3.77 H new ATOM 0 HG22 VAL A 54 -8.753 -7.294 -4.161 1.00 3.77 H new ATOM 0 HG23 VAL A 54 -7.058 -7.834 -4.165 1.00 3.77 H new ATOM 835 N GLY A 55 -8.244 -11.238 -0.886 1.00 3.31 N ATOM 836 CA GLY A 55 -8.442 -12.525 -0.278 1.00 3.81 C ATOM 837 C GLY A 55 -9.378 -12.466 0.925 1.00 3.97 C ATOM 838 O GLY A 55 -8.976 -12.811 2.036 1.00 4.19 O ATOM 0 H GLY A 55 -7.726 -10.572 -0.312 1.00 3.31 H new ATOM 0 HA2 GLY A 55 -8.850 -13.214 -1.018 1.00 3.81 H new ATOM 0 HA3 GLY A 55 -7.479 -12.927 0.035 1.00 3.81 H new ATOM 842 N GLY A 56 -10.638 -12.054 0.700 1.00 4.09 N ATOM 843 CA GLY A 56 -11.648 -12.194 1.747 1.00 4.39 C ATOM 844 C GLY A 56 -11.367 -11.438 3.044 1.00 4.05 C ATOM 845 O GLY A 56 -11.386 -12.049 4.112 1.00 4.42 O ATOM 0 H GLY A 56 -10.968 -11.635 -0.170 1.00 4.09 H new ATOM 0 HA2 GLY A 56 -12.605 -11.855 1.351 1.00 4.39 H new ATOM 0 HA3 GLY A 56 -11.757 -13.253 1.982 1.00 4.39 H new ATOM 849 N CYS A 57 -11.136 -10.120 2.995 1.00 3.52 N ATOM 850 CA CYS A 57 -10.485 -9.447 4.124 1.00 3.24 C ATOM 851 C CYS A 57 -11.223 -8.146 4.444 1.00 3.09 C ATOM 852 O CYS A 57 -11.289 -7.728 5.599 1.00 3.16 O ATOM 853 CB CYS A 57 -9.103 -8.948 3.715 1.00 2.99 C ATOM 854 SG CYS A 57 -8.328 -9.930 2.431 1.00 3.26 S ATOM 0 H CYS A 57 -11.381 -9.515 2.212 1.00 3.52 H new ATOM 0 HA CYS A 57 -10.465 -10.161 4.947 1.00 3.24 H new ATOM 0 HB2 CYS A 57 -9.187 -7.917 3.370 1.00 2.99 H new ATOM 0 HB3 CYS A 57 -8.456 -8.939 4.592 1.00 2.99 H new ATOM 0 HG CYS A 57 -8.421 -11.191 2.733 1.00 3.26 H new ATOM 859 N ALA A 58 -11.770 -7.526 3.395 1.00 3.13 N ATOM 860 CA ALA A 58 -12.210 -6.126 3.408 1.00 3.16 C ATOM 861 C ALA A 58 -13.070 -5.705 4.605 1.00 3.34 C ATOM 862 O ALA A 58 -13.121 -4.516 4.915 1.00 3.37 O ATOM 863 CB ALA A 58 -12.957 -5.816 2.122 1.00 3.64 C ATOM 0 H ALA A 58 -11.922 -7.988 2.499 1.00 3.13 H new ATOM 0 HA ALA A 58 -11.291 -5.546 3.499 1.00 3.16 H new ATOM 0 HB1 ALA A 58 -13.283 -4.776 2.132 1.00 3.64 H new ATOM 0 HB2 ALA A 58 -12.298 -5.981 1.270 1.00 3.64 H new ATOM 0 HB3 ALA A 58 -13.826 -6.468 2.040 1.00 3.64 H new ATOM 869 N LEU A 59 -13.785 -6.624 5.258 1.00 3.64 N ATOM 870 CA LEU A 59 -14.576 -6.222 6.427 1.00 3.95 C ATOM 871 C LEU A 59 -13.684 -5.918 7.643 1.00 3.73 C ATOM 872 O LEU A 59 -14.176 -5.725 8.756 1.00 4.11 O ATOM 873 CB LEU A 59 -15.581 -7.319 6.787 1.00 4.52 C ATOM 874 CG LEU A 59 -16.602 -7.662 5.698 1.00 4.95 C ATOM 875 CD1 LEU A 59 -17.512 -8.792 6.157 1.00 5.44 C ATOM 876 CD2 LEU A 59 -17.423 -6.434 5.322 1.00 5.35 C ATOM 0 H LEU A 59 -13.835 -7.613 5.013 1.00 3.64 H new ATOM 0 HA LEU A 59 -15.109 -5.308 6.163 1.00 3.95 H new ATOM 0 HB2 LEU A 59 -15.029 -8.224 7.041 1.00 4.52 H new ATOM 0 HB3 LEU A 59 -16.121 -7.013 7.683 1.00 4.52 H new ATOM 0 HG LEU A 59 -16.059 -7.994 4.813 1.00 4.95 H new ATOM 0 HD11 LEU A 59 -18.231 -9.022 5.371 1.00 5.44 H new ATOM 0 HD12 LEU A 59 -16.913 -9.677 6.372 1.00 5.44 H new ATOM 0 HD13 LEU A 59 -18.045 -8.487 7.058 1.00 5.44 H new ATOM 0 HD21 LEU A 59 -18.142 -6.700 4.547 1.00 5.35 H new ATOM 0 HD22 LEU A 59 -17.955 -6.069 6.201 1.00 5.35 H new ATOM 0 HD23 LEU A 59 -16.760 -5.653 4.949 1.00 5.35 H new ATOM 888 N ALA A 60 -12.379 -5.894 7.428 1.00 3.22 N ATOM 889 CA ALA A 60 -11.424 -5.274 8.335 1.00 3.14 C ATOM 890 C ALA A 60 -10.771 -4.107 7.607 1.00 2.75 C ATOM 891 O ALA A 60 -10.835 -4.057 6.379 1.00 2.52 O ATOM 892 CB ALA A 60 -10.382 -6.292 8.784 1.00 3.17 C ATOM 0 H ALA A 60 -11.945 -6.312 6.605 1.00 3.22 H new ATOM 0 HA ALA A 60 -11.930 -4.911 9.230 1.00 3.14 H new ATOM 0 HB1 ALA A 60 -9.675 -5.814 9.462 1.00 3.17 H new ATOM 0 HB2 ALA A 60 -10.876 -7.116 9.298 1.00 3.17 H new ATOM 0 HB3 ALA A 60 -9.849 -6.675 7.914 1.00 3.17 H new ATOM 898 N PRO A 61 -10.132 -3.148 8.288 1.00 2.94 N ATOM 899 CA PRO A 61 -9.278 -2.212 7.572 1.00 2.76 C ATOM 900 C PRO A 61 -7.994 -2.923 7.147 1.00 2.12 C ATOM 901 O PRO A 61 -7.241 -3.415 7.992 1.00 2.13 O ATOM 902 CB PRO A 61 -8.975 -1.122 8.613 1.00 3.40 C ATOM 903 CG PRO A 61 -9.849 -1.420 9.797 1.00 3.83 C ATOM 904 CD PRO A 61 -10.194 -2.881 9.724 1.00 3.56 C ATOM 0 HA PRO A 61 -9.735 -1.807 6.669 1.00 2.76 H new ATOM 0 HB2 PRO A 61 -7.922 -1.134 8.894 1.00 3.40 H new ATOM 0 HB3 PRO A 61 -9.187 -0.131 8.212 1.00 3.40 H new ATOM 0 HG2 PRO A 61 -9.330 -1.191 10.728 1.00 3.83 H new ATOM 0 HG3 PRO A 61 -10.751 -0.808 9.776 1.00 3.83 H new ATOM 0 HD2 PRO A 61 -9.486 -3.494 10.282 1.00 3.56 H new ATOM 0 HD3 PRO A 61 -11.184 -3.085 10.133 1.00 3.56 H new ATOM 912 N ILE A 62 -7.743 -2.973 5.849 1.00 1.88 N ATOM 913 CA ILE A 62 -6.557 -3.639 5.329 1.00 1.44 C ATOM 914 C ILE A 62 -5.537 -2.657 4.772 1.00 1.43 C ATOM 915 O ILE A 62 -5.890 -1.746 4.022 1.00 1.92 O ATOM 916 CB ILE A 62 -6.924 -4.699 4.246 1.00 1.76 C ATOM 917 CG1 ILE A 62 -7.193 -6.067 4.887 1.00 2.26 C ATOM 918 CG2 ILE A 62 -5.831 -4.834 3.190 1.00 2.41 C ATOM 919 CD1 ILE A 62 -8.389 -6.097 5.806 1.00 2.69 C ATOM 0 H ILE A 62 -8.344 -2.561 5.135 1.00 1.88 H new ATOM 0 HA ILE A 62 -6.100 -4.149 6.177 1.00 1.44 H new ATOM 0 HB ILE A 62 -7.832 -4.348 3.755 1.00 1.76 H new ATOM 0 HG12 ILE A 62 -7.338 -6.803 4.097 1.00 2.26 H new ATOM 0 HG13 ILE A 62 -6.310 -6.372 5.449 1.00 2.26 H new ATOM 0 HG21 ILE A 62 -6.126 -5.582 2.454 1.00 2.41 H new ATOM 0 HG22 ILE A 62 -5.685 -3.875 2.693 1.00 2.41 H new ATOM 0 HG23 ILE A 62 -4.900 -5.141 3.667 1.00 2.41 H new ATOM 0 HD11 ILE A 62 -8.508 -7.100 6.216 1.00 2.69 H new ATOM 0 HD12 ILE A 62 -8.240 -5.387 6.620 1.00 2.69 H new ATOM 0 HD13 ILE A 62 -9.284 -5.825 5.247 1.00 2.69 H new ATOM 931 N VAL A 63 -4.278 -2.833 5.151 1.00 1.10 N ATOM 932 CA VAL A 63 -3.182 -2.370 4.330 1.00 1.04 C ATOM 933 C VAL A 63 -2.127 -3.457 4.370 1.00 0.79 C ATOM 934 O VAL A 63 -1.671 -3.815 5.435 1.00 0.90 O ATOM 935 CB VAL A 63 -2.572 -1.037 4.822 1.00 1.33 C ATOM 936 CG1 VAL A 63 -1.819 -0.360 3.694 1.00 1.73 C ATOM 937 CG2 VAL A 63 -3.636 -0.106 5.382 1.00 1.87 C ATOM 0 H VAL A 63 -3.998 -3.291 6.018 1.00 1.10 H new ATOM 0 HA VAL A 63 -3.549 -2.176 3.322 1.00 1.04 H new ATOM 0 HB VAL A 63 -1.877 -1.266 5.630 1.00 1.33 H new ATOM 0 HG11 VAL A 63 -1.394 0.578 4.052 1.00 1.73 H new ATOM 0 HG12 VAL A 63 -1.018 -1.013 3.348 1.00 1.73 H new ATOM 0 HG13 VAL A 63 -2.503 -0.157 2.870 1.00 1.73 H new ATOM 0 HG21 VAL A 63 -3.169 0.820 5.718 1.00 1.87 H new ATOM 0 HG22 VAL A 63 -4.369 0.117 4.607 1.00 1.87 H new ATOM 0 HG23 VAL A 63 -4.134 -0.587 6.224 1.00 1.87 H new ATOM 947 N MET A 64 -1.754 -4.044 3.258 1.00 0.71 N ATOM 948 CA MET A 64 -0.761 -5.080 3.333 1.00 0.62 C ATOM 949 C MET A 64 0.511 -4.623 2.670 1.00 0.58 C ATOM 950 O MET A 64 0.449 -3.986 1.642 1.00 0.71 O ATOM 951 CB MET A 64 -1.302 -6.328 2.643 1.00 0.74 C ATOM 952 CG MET A 64 -0.522 -7.572 2.973 1.00 0.74 C ATOM 953 SD MET A 64 -1.382 -9.082 2.478 1.00 0.93 S ATOM 954 CE MET A 64 -0.262 -10.340 3.087 1.00 1.65 C ATOM 0 H MET A 64 -2.108 -3.831 2.326 1.00 0.71 H new ATOM 0 HA MET A 64 -0.539 -5.308 4.376 1.00 0.62 H new ATOM 0 HB2 MET A 64 -2.343 -6.472 2.931 1.00 0.74 H new ATOM 0 HB3 MET A 64 -1.288 -6.174 1.564 1.00 0.74 H new ATOM 0 HG2 MET A 64 0.448 -7.531 2.477 1.00 0.74 H new ATOM 0 HG3 MET A 64 -0.330 -7.602 4.046 1.00 0.74 H new ATOM 0 HE1 MET A 64 -0.764 -11.308 3.082 1.00 1.65 H new ATOM 0 HE2 MET A 64 0.619 -10.384 2.446 1.00 1.65 H new ATOM 0 HE3 MET A 64 0.042 -10.095 4.105 1.00 1.65 H new ATOM 964 N VAL A 65 1.653 -4.881 3.291 1.00 0.53 N ATOM 965 CA VAL A 65 2.919 -4.886 2.578 1.00 0.52 C ATOM 966 C VAL A 65 3.574 -6.218 2.832 1.00 0.54 C ATOM 967 O VAL A 65 3.873 -6.528 3.971 1.00 0.60 O ATOM 968 CB VAL A 65 3.881 -3.776 3.045 1.00 0.61 C ATOM 969 CG1 VAL A 65 3.721 -2.500 2.250 1.00 0.76 C ATOM 970 CG2 VAL A 65 3.687 -3.506 4.508 1.00 0.74 C ATOM 0 H VAL A 65 1.727 -5.089 4.287 1.00 0.53 H new ATOM 0 HA VAL A 65 2.713 -4.709 1.522 1.00 0.52 H new ATOM 0 HB VAL A 65 4.896 -4.135 2.872 1.00 0.61 H new ATOM 0 HG11 VAL A 65 4.422 -1.751 2.619 1.00 0.76 H new ATOM 0 HG12 VAL A 65 3.924 -2.699 1.198 1.00 0.76 H new ATOM 0 HG13 VAL A 65 2.702 -2.129 2.359 1.00 0.76 H new ATOM 0 HG21 VAL A 65 4.372 -2.720 4.827 1.00 0.74 H new ATOM 0 HG22 VAL A 65 2.660 -3.187 4.686 1.00 0.74 H new ATOM 0 HG23 VAL A 65 3.888 -4.415 5.075 1.00 0.74 H new ATOM 980 N GLY A 66 3.784 -7.010 1.804 1.00 0.58 N ATOM 981 CA GLY A 66 4.334 -8.319 2.004 1.00 0.69 C ATOM 982 C GLY A 66 3.504 -9.106 2.988 1.00 0.75 C ATOM 983 O GLY A 66 2.373 -8.733 3.328 1.00 1.10 O ATOM 0 H GLY A 66 3.583 -6.768 0.834 1.00 0.58 H new ATOM 0 HA2 GLY A 66 4.377 -8.849 1.053 1.00 0.69 H new ATOM 0 HA3 GLY A 66 5.358 -8.236 2.370 1.00 0.69 H new ATOM 987 N GLU A 67 4.089 -10.139 3.507 1.00 0.91 N ATOM 988 CA GLU A 67 3.477 -10.887 4.595 1.00 1.04 C ATOM 989 C GLU A 67 3.702 -10.130 5.904 1.00 1.02 C ATOM 990 O GLU A 67 3.867 -10.724 6.969 1.00 1.22 O ATOM 991 CB GLU A 67 4.081 -12.289 4.690 1.00 1.30 C ATOM 992 CG GLU A 67 3.952 -13.111 3.416 1.00 1.80 C ATOM 993 CD GLU A 67 2.514 -13.374 3.018 1.00 2.46 C ATOM 994 OE1 GLU A 67 1.889 -14.280 3.602 1.00 2.99 O ATOM 995 OE2 GLU A 67 1.989 -12.658 2.137 1.00 3.01 O ATOM 0 H GLU A 67 4.995 -10.497 3.203 1.00 0.91 H new ATOM 0 HA GLU A 67 2.409 -10.990 4.406 1.00 1.04 H new ATOM 0 HB2 GLU A 67 5.137 -12.201 4.947 1.00 1.30 H new ATOM 0 HB3 GLU A 67 3.598 -12.826 5.506 1.00 1.30 H new ATOM 0 HG2 GLU A 67 4.458 -12.590 2.603 1.00 1.80 H new ATOM 0 HG3 GLU A 67 4.464 -14.063 3.552 1.00 1.80 H new ATOM 1002 N LYS A 68 3.693 -8.804 5.802 1.00 0.86 N ATOM 1003 CA LYS A 68 4.019 -7.934 6.914 1.00 0.93 C ATOM 1004 C LYS A 68 2.757 -7.237 7.420 1.00 0.87 C ATOM 1005 O LYS A 68 2.707 -6.818 8.569 1.00 1.06 O ATOM 1006 CB LYS A 68 5.078 -6.896 6.481 1.00 0.94 C ATOM 1007 CG LYS A 68 6.252 -7.484 5.688 1.00 1.04 C ATOM 1008 CD LYS A 68 7.078 -8.413 6.562 1.00 1.33 C ATOM 1009 CE LYS A 68 8.169 -9.116 5.778 1.00 1.94 C ATOM 1010 NZ LYS A 68 8.899 -10.094 6.623 1.00 2.62 N ATOM 0 H LYS A 68 3.458 -8.308 4.942 1.00 0.86 H new ATOM 0 HA LYS A 68 4.433 -8.532 7.726 1.00 0.93 H new ATOM 0 HB2 LYS A 68 4.593 -6.131 5.875 1.00 0.94 H new ATOM 0 HB3 LYS A 68 5.468 -6.400 7.370 1.00 0.94 H new ATOM 0 HG2 LYS A 68 5.876 -8.030 4.822 1.00 1.04 H new ATOM 0 HG3 LYS A 68 6.881 -6.679 5.309 1.00 1.04 H new ATOM 0 HD2 LYS A 68 7.527 -7.841 7.374 1.00 1.33 H new ATOM 0 HD3 LYS A 68 6.424 -9.156 7.019 1.00 1.33 H new ATOM 0 HE2 LYS A 68 7.731 -9.629 4.922 1.00 1.94 H new ATOM 0 HE3 LYS A 68 8.869 -8.379 5.385 1.00 1.94 H new ATOM 0 HZ1 LYS A 68 9.638 -10.558 6.057 1.00 2.62 H new ATOM 0 HZ2 LYS A 68 9.337 -9.600 7.427 1.00 2.62 H new ATOM 0 HZ3 LYS A 68 8.234 -10.811 6.978 1.00 2.62 H new ATOM 1024 N VAL A 69 1.747 -7.160 6.536 1.00 0.69 N ATOM 1025 CA VAL A 69 0.413 -6.546 6.819 1.00 0.67 C ATOM 1026 C VAL A 69 0.445 -5.294 7.731 1.00 0.75 C ATOM 1027 O VAL A 69 0.630 -5.382 8.945 1.00 0.98 O ATOM 1028 CB VAL A 69 -0.602 -7.576 7.385 1.00 0.77 C ATOM 1029 CG1 VAL A 69 -0.945 -8.612 6.330 1.00 1.44 C ATOM 1030 CG2 VAL A 69 -0.085 -8.265 8.643 1.00 1.51 C ATOM 0 H VAL A 69 1.823 -7.525 5.587 1.00 0.69 H new ATOM 0 HA VAL A 69 0.081 -6.205 5.839 1.00 0.67 H new ATOM 0 HB VAL A 69 -1.501 -7.024 7.660 1.00 0.77 H new ATOM 0 HG11 VAL A 69 -1.657 -9.327 6.741 1.00 1.44 H new ATOM 0 HG12 VAL A 69 -1.386 -8.118 5.464 1.00 1.44 H new ATOM 0 HG13 VAL A 69 -0.039 -9.136 6.026 1.00 1.44 H new ATOM 0 HG21 VAL A 69 -0.830 -8.976 9.001 1.00 1.51 H new ATOM 0 HG22 VAL A 69 0.840 -8.794 8.414 1.00 1.51 H new ATOM 0 HG23 VAL A 69 0.105 -7.519 9.415 1.00 1.51 H new ATOM 1040 N TYR A 70 0.199 -4.121 7.140 1.00 0.69 N ATOM 1041 CA TYR A 70 0.338 -2.849 7.856 1.00 0.82 C ATOM 1042 C TYR A 70 -0.975 -2.083 8.002 1.00 0.90 C ATOM 1043 O TYR A 70 -2.065 -2.514 7.571 1.00 0.92 O ATOM 1044 CB TYR A 70 1.367 -1.932 7.172 1.00 0.80 C ATOM 1045 CG TYR A 70 2.793 -2.355 7.431 1.00 0.85 C ATOM 1046 CD1 TYR A 70 3.141 -3.687 7.615 1.00 1.34 C ATOM 1047 CD2 TYR A 70 3.789 -1.412 7.495 1.00 1.00 C ATOM 1048 CE1 TYR A 70 4.438 -4.049 7.862 1.00 1.43 C ATOM 1049 CE2 TYR A 70 5.084 -1.760 7.741 1.00 1.12 C ATOM 1050 CZ TYR A 70 5.396 -3.178 7.884 1.00 1.11 C ATOM 1051 OH TYR A 70 6.723 -3.441 8.168 1.00 1.28 O ATOM 0 H TYR A 70 -0.097 -4.026 6.169 1.00 0.69 H new ATOM 0 HA TYR A 70 0.679 -3.123 8.854 1.00 0.82 H new ATOM 0 HB2 TYR A 70 1.184 -1.927 6.097 1.00 0.80 H new ATOM 0 HB3 TYR A 70 1.227 -0.910 7.524 1.00 0.80 H new ATOM 0 HD1 TYR A 70 2.377 -4.449 7.562 1.00 1.34 H new ATOM 0 HD2 TYR A 70 3.541 -0.371 7.347 1.00 1.00 H new ATOM 0 HE1 TYR A 70 4.668 -5.088 8.043 1.00 1.43 H new ATOM 0 HE2 TYR A 70 5.855 -1.009 7.827 1.00 1.12 H new ATOM 0 HH TYR A 70 7.240 -2.610 8.116 1.00 1.28 H new ATOM 1061 N GLY A 71 -0.839 -0.923 8.616 1.00 1.04 N ATOM 1062 CA GLY A 71 -1.936 -0.023 8.794 1.00 1.17 C ATOM 1063 C GLY A 71 -1.494 1.380 8.479 1.00 1.20 C ATOM 1064 O GLY A 71 -1.704 2.297 9.267 1.00 1.49 O ATOM 0 H GLY A 71 0.043 -0.588 9.003 1.00 1.04 H new ATOM 0 HA2 GLY A 71 -2.763 -0.309 8.144 1.00 1.17 H new ATOM 0 HA3 GLY A 71 -2.302 -0.078 9.819 1.00 1.17 H new ATOM 1068 N ASN A 72 -0.832 1.531 7.330 1.00 1.02 N ATOM 1069 CA ASN A 72 -0.386 2.838 6.861 1.00 1.05 C ATOM 1070 C ASN A 72 -1.577 3.588 6.250 1.00 1.32 C ATOM 1071 O ASN A 72 -1.484 4.758 5.866 1.00 1.83 O ATOM 1072 CB ASN A 72 0.800 2.694 5.882 1.00 0.86 C ATOM 1073 CG ASN A 72 0.413 3.055 4.471 1.00 0.90 C ATOM 1074 OD1 ASN A 72 -0.055 2.219 3.713 1.00 1.55 O ATOM 1075 ND2 ASN A 72 0.595 4.310 4.122 1.00 1.31 N ATOM 0 H ASN A 72 -0.594 0.759 6.707 1.00 1.02 H new ATOM 0 HA ASN A 72 -0.015 3.428 7.699 1.00 1.05 H new ATOM 0 HB2 ASN A 72 1.620 3.334 6.208 1.00 0.86 H new ATOM 0 HB3 ASN A 72 1.168 1.668 5.906 1.00 0.86 H new ATOM 0 HD21 ASN A 72 0.342 4.620 3.184 1.00 1.31 H new ATOM 0 HD22 ASN A 72 0.989 4.973 4.789 1.00 1.31 H new ATOM 1082 N VAL A 73 -2.719 2.894 6.264 1.00 1.43 N ATOM 1083 CA VAL A 73 -4.033 3.438 5.903 1.00 1.78 C ATOM 1084 C VAL A 73 -4.070 3.871 4.443 1.00 1.54 C ATOM 1085 O VAL A 73 -3.177 3.525 3.682 1.00 2.08 O ATOM 1086 CB VAL A 73 -4.481 4.594 6.830 1.00 2.40 C ATOM 1087 CG1 VAL A 73 -5.965 4.464 7.135 1.00 2.93 C ATOM 1088 CG2 VAL A 73 -3.680 4.613 8.128 1.00 3.06 C ATOM 0 H VAL A 73 -2.757 1.911 6.534 1.00 1.43 H new ATOM 0 HA VAL A 73 -4.748 2.627 6.043 1.00 1.78 H new ATOM 0 HB VAL A 73 -4.296 5.534 6.311 1.00 2.40 H new ATOM 0 HG11 VAL A 73 -6.275 5.280 7.788 1.00 2.93 H new ATOM 0 HG12 VAL A 73 -6.533 4.507 6.205 1.00 2.93 H new ATOM 0 HG13 VAL A 73 -6.152 3.512 7.631 1.00 2.93 H new ATOM 0 HG21 VAL A 73 -4.021 5.437 8.754 1.00 3.06 H new ATOM 0 HG22 VAL A 73 -3.823 3.671 8.658 1.00 3.06 H new ATOM 0 HG23 VAL A 73 -2.622 4.744 7.901 1.00 3.06 H new ATOM 1098 N THR A 74 -5.118 4.596 4.036 1.00 1.27 N ATOM 1099 CA THR A 74 -5.335 4.859 2.615 1.00 1.39 C ATOM 1100 C THR A 74 -5.721 6.329 2.298 1.00 1.32 C ATOM 1101 O THR A 74 -5.155 6.920 1.381 1.00 1.60 O ATOM 1102 CB THR A 74 -6.388 3.882 2.016 1.00 1.90 C ATOM 1103 OG1 THR A 74 -7.716 4.257 2.403 1.00 2.46 O ATOM 1104 CG2 THR A 74 -6.146 2.465 2.499 1.00 2.49 C ATOM 0 H THR A 74 -5.815 5.003 4.659 1.00 1.27 H new ATOM 0 HA THR A 74 -4.370 4.686 2.139 1.00 1.39 H new ATOM 0 HB THR A 74 -6.287 3.932 0.932 1.00 1.90 H new ATOM 0 HG1 THR A 74 -8.360 3.629 2.013 1.00 2.46 H new ATOM 0 HG21 THR A 74 -6.894 1.801 2.067 1.00 2.49 H new ATOM 0 HG22 THR A 74 -5.152 2.141 2.191 1.00 2.49 H new ATOM 0 HG23 THR A 74 -6.218 2.434 3.586 1.00 2.49 H new ATOM 1112 N PRO A 75 -6.668 6.969 3.029 1.00 1.58 N ATOM 1113 CA PRO A 75 -7.166 8.296 2.668 1.00 1.81 C ATOM 1114 C PRO A 75 -6.349 9.432 3.278 1.00 1.51 C ATOM 1115 O PRO A 75 -6.672 9.931 4.357 1.00 1.78 O ATOM 1116 CB PRO A 75 -8.596 8.306 3.235 1.00 2.39 C ATOM 1117 CG PRO A 75 -8.737 7.043 4.033 1.00 2.65 C ATOM 1118 CD PRO A 75 -7.354 6.487 4.222 1.00 2.23 C ATOM 0 HA PRO A 75 -7.109 8.462 1.592 1.00 1.81 H new ATOM 0 HB2 PRO A 75 -8.761 9.183 3.861 1.00 2.39 H new ATOM 0 HB3 PRO A 75 -9.333 8.344 2.433 1.00 2.39 H new ATOM 0 HG2 PRO A 75 -9.206 7.245 4.996 1.00 2.65 H new ATOM 0 HG3 PRO A 75 -9.373 6.327 3.513 1.00 2.65 H new ATOM 0 HD2 PRO A 75 -6.888 6.854 5.137 1.00 2.23 H new ATOM 0 HD3 PRO A 75 -7.356 5.399 4.280 1.00 2.23 H new ATOM 1126 N GLY A 76 -5.269 9.815 2.601 1.00 1.33 N ATOM 1127 CA GLY A 76 -4.468 10.949 3.039 1.00 1.40 C ATOM 1128 C GLY A 76 -3.547 10.606 4.193 1.00 1.19 C ATOM 1129 O GLY A 76 -2.449 11.154 4.316 1.00 1.24 O ATOM 0 H GLY A 76 -4.932 9.359 1.753 1.00 1.33 H new ATOM 0 HA2 GLY A 76 -3.873 11.313 2.201 1.00 1.40 H new ATOM 0 HA3 GLY A 76 -5.130 11.762 3.337 1.00 1.40 H new ATOM 1133 N GLN A 77 -3.958 9.627 4.982 1.00 1.05 N ATOM 1134 CA GLN A 77 -3.263 9.279 6.209 1.00 1.07 C ATOM 1135 C GLN A 77 -2.045 8.496 5.818 1.00 0.83 C ATOM 1136 O GLN A 77 -1.062 8.400 6.531 1.00 0.84 O ATOM 1137 CB GLN A 77 -4.171 8.443 7.104 1.00 1.23 C ATOM 1138 CG GLN A 77 -5.535 9.062 7.313 1.00 1.61 C ATOM 1139 CD GLN A 77 -6.423 8.192 8.163 1.00 1.73 C ATOM 1140 OE1 GLN A 77 -7.087 7.239 7.536 1.00 1.86 O flip ATOM 1141 NE2 GLN A 77 -6.481 8.350 9.382 1.00 1.87 N flip ATOM 0 H GLN A 77 -4.780 9.054 4.791 1.00 1.05 H new ATOM 0 HA GLN A 77 -2.981 10.172 6.766 1.00 1.07 H new ATOM 0 HB2 GLN A 77 -4.292 7.453 6.664 1.00 1.23 H new ATOM 0 HB3 GLN A 77 -3.689 8.305 8.072 1.00 1.23 H new ATOM 0 HG2 GLN A 77 -5.422 10.037 7.786 1.00 1.61 H new ATOM 0 HG3 GLN A 77 -6.009 9.230 6.346 1.00 1.61 H new ATOM 0 HE21 GLN A 77 -5.951 9.100 9.825 1.00 1.87 H new ATOM 0 HE22 GLN A 77 -7.059 7.731 9.950 1.00 1.87 H new ATOM 1150 N VAL A 78 -2.130 8.015 4.615 1.00 0.69 N ATOM 1151 CA VAL A 78 -1.113 7.252 3.986 1.00 0.59 C ATOM 1152 C VAL A 78 0.249 7.897 4.160 1.00 0.55 C ATOM 1153 O VAL A 78 1.120 7.320 4.773 1.00 0.52 O ATOM 1154 CB VAL A 78 -1.446 7.149 2.501 1.00 0.63 C ATOM 1155 CG1 VAL A 78 -2.312 5.940 2.229 1.00 0.92 C ATOM 1156 CG2 VAL A 78 -2.146 8.414 2.054 1.00 0.97 C ATOM 0 H VAL A 78 -2.950 8.154 4.025 1.00 0.69 H new ATOM 0 HA VAL A 78 -1.072 6.264 4.444 1.00 0.59 H new ATOM 0 HB VAL A 78 -0.521 7.032 1.937 1.00 0.63 H new ATOM 0 HG11 VAL A 78 -2.537 5.886 1.164 1.00 0.92 H new ATOM 0 HG12 VAL A 78 -1.783 5.037 2.534 1.00 0.92 H new ATOM 0 HG13 VAL A 78 -3.241 6.024 2.793 1.00 0.92 H new ATOM 0 HG21 VAL A 78 -2.385 8.342 0.993 1.00 0.97 H new ATOM 0 HG22 VAL A 78 -3.066 8.542 2.625 1.00 0.97 H new ATOM 0 HG23 VAL A 78 -1.493 9.270 2.222 1.00 0.97 H new ATOM 1166 N LYS A 79 0.388 9.135 3.703 1.00 0.66 N ATOM 1167 CA LYS A 79 1.697 9.750 3.545 1.00 0.76 C ATOM 1168 C LYS A 79 2.410 9.868 4.880 1.00 0.71 C ATOM 1169 O LYS A 79 3.612 9.661 4.982 1.00 0.69 O ATOM 1170 CB LYS A 79 1.568 11.120 2.868 1.00 1.01 C ATOM 1171 CG LYS A 79 0.440 11.986 3.413 1.00 1.56 C ATOM 1172 CD LYS A 79 0.381 13.331 2.705 1.00 1.70 C ATOM 1173 CE LYS A 79 -0.815 14.148 3.166 1.00 1.81 C ATOM 1174 NZ LYS A 79 -0.870 15.480 2.509 1.00 2.13 N ATOM 0 H LYS A 79 -0.393 9.733 3.435 1.00 0.66 H new ATOM 0 HA LYS A 79 2.300 9.107 2.904 1.00 0.76 H new ATOM 0 HB2 LYS A 79 2.510 11.658 2.980 1.00 1.01 H new ATOM 0 HB3 LYS A 79 1.412 10.971 1.800 1.00 1.01 H new ATOM 0 HG2 LYS A 79 -0.511 11.467 3.291 1.00 1.56 H new ATOM 0 HG3 LYS A 79 0.583 12.142 4.482 1.00 1.56 H new ATOM 0 HD2 LYS A 79 1.299 13.886 2.898 1.00 1.70 H new ATOM 0 HD3 LYS A 79 0.323 13.175 1.628 1.00 1.70 H new ATOM 0 HE2 LYS A 79 -1.732 13.600 2.951 1.00 1.81 H new ATOM 0 HE3 LYS A 79 -0.769 14.279 4.247 1.00 1.81 H new ATOM 0 HZ1 LYS A 79 -1.701 16.003 2.853 1.00 2.13 H new ATOM 0 HZ2 LYS A 79 -0.007 16.014 2.735 1.00 2.13 H new ATOM 0 HZ3 LYS A 79 -0.941 15.356 1.479 1.00 2.13 H new ATOM 1188 N LYS A 80 1.663 10.175 5.908 1.00 0.77 N ATOM 1189 CA LYS A 80 2.246 10.392 7.210 1.00 0.85 C ATOM 1190 C LYS A 80 2.290 9.114 7.996 1.00 0.77 C ATOM 1191 O LYS A 80 3.217 8.876 8.771 1.00 0.79 O ATOM 1192 CB LYS A 80 1.492 11.508 7.926 1.00 1.14 C ATOM 1193 CG LYS A 80 0.130 11.828 7.316 1.00 1.18 C ATOM 1194 CD LYS A 80 -0.945 10.880 7.801 1.00 1.40 C ATOM 1195 CE LYS A 80 -1.465 11.252 9.184 1.00 2.03 C ATOM 1196 NZ LYS A 80 -2.229 12.526 9.176 1.00 2.41 N ATOM 0 H LYS A 80 0.649 10.281 5.871 1.00 0.77 H new ATOM 0 HA LYS A 80 3.282 10.714 7.102 1.00 0.85 H new ATOM 0 HB2 LYS A 80 1.354 11.227 8.970 1.00 1.14 H new ATOM 0 HB3 LYS A 80 2.104 12.410 7.917 1.00 1.14 H new ATOM 0 HG2 LYS A 80 -0.149 12.851 7.568 1.00 1.18 H new ATOM 0 HG3 LYS A 80 0.198 11.774 6.229 1.00 1.18 H new ATOM 0 HD2 LYS A 80 -1.773 10.880 7.092 1.00 1.40 H new ATOM 0 HD3 LYS A 80 -0.547 9.866 7.826 1.00 1.40 H new ATOM 0 HE2 LYS A 80 -2.103 10.451 9.557 1.00 2.03 H new ATOM 0 HE3 LYS A 80 -0.626 11.339 9.874 1.00 2.03 H new ATOM 0 HZ1 LYS A 80 -2.810 12.588 10.036 1.00 2.41 H new ATOM 0 HZ2 LYS A 80 -1.567 13.328 9.147 1.00 2.41 H new ATOM 0 HZ3 LYS A 80 -2.846 12.556 8.339 1.00 2.41 H new ATOM 1210 N ILE A 81 1.299 8.283 7.795 1.00 0.76 N ATOM 1211 CA ILE A 81 1.339 6.960 8.357 1.00 0.81 C ATOM 1212 C ILE A 81 2.364 6.125 7.587 1.00 0.70 C ATOM 1213 O ILE A 81 2.698 5.033 7.980 1.00 0.84 O ATOM 1214 CB ILE A 81 -0.050 6.296 8.380 1.00 0.93 C ATOM 1215 CG1 ILE A 81 -1.052 7.186 9.125 1.00 1.08 C ATOM 1216 CG2 ILE A 81 0.022 4.944 9.067 1.00 1.07 C ATOM 1217 CD1 ILE A 81 -0.658 7.486 10.556 1.00 1.23 C ATOM 0 H ILE A 81 0.463 8.497 7.252 1.00 0.76 H new ATOM 0 HA ILE A 81 1.647 7.028 9.400 1.00 0.81 H new ATOM 0 HB ILE A 81 -0.380 6.161 7.350 1.00 0.93 H new ATOM 0 HG12 ILE A 81 -1.161 8.126 8.584 1.00 1.08 H new ATOM 0 HG13 ILE A 81 -2.028 6.700 9.121 1.00 1.08 H new ATOM 0 HG21 ILE A 81 -0.968 4.487 9.075 1.00 1.07 H new ATOM 0 HG22 ILE A 81 0.715 4.298 8.528 1.00 1.07 H new ATOM 0 HG23 ILE A 81 0.370 5.075 10.092 1.00 1.07 H new ATOM 0 HD11 ILE A 81 -1.415 8.120 11.017 1.00 1.23 H new ATOM 0 HD12 ILE A 81 -0.577 6.553 11.114 1.00 1.23 H new ATOM 0 HD13 ILE A 81 0.303 8.001 10.569 1.00 1.23 H new ATOM 1229 N LEU A 82 2.836 6.660 6.458 1.00 0.54 N ATOM 1230 CA LEU A 82 3.957 6.088 5.696 1.00 0.54 C ATOM 1231 C LEU A 82 5.196 5.989 6.568 1.00 0.59 C ATOM 1232 O LEU A 82 6.175 5.360 6.191 1.00 0.65 O ATOM 1233 CB LEU A 82 4.242 6.952 4.463 1.00 0.51 C ATOM 1234 CG LEU A 82 5.409 6.509 3.576 1.00 0.63 C ATOM 1235 CD1 LEU A 82 5.000 5.343 2.704 1.00 0.79 C ATOM 1236 CD2 LEU A 82 5.899 7.668 2.724 1.00 0.76 C ATOM 0 H LEU A 82 2.451 7.508 6.041 1.00 0.54 H new ATOM 0 HA LEU A 82 3.685 5.084 5.371 1.00 0.54 H new ATOM 0 HB2 LEU A 82 3.340 6.982 3.851 1.00 0.51 H new ATOM 0 HB3 LEU A 82 4.435 7.971 4.797 1.00 0.51 H new ATOM 0 HG LEU A 82 6.227 6.185 4.219 1.00 0.63 H new ATOM 0 HD11 LEU A 82 5.842 5.042 2.081 1.00 0.79 H new ATOM 0 HD12 LEU A 82 4.697 4.506 3.334 1.00 0.79 H new ATOM 0 HD13 LEU A 82 4.166 5.639 2.068 1.00 0.79 H new ATOM 0 HD21 LEU A 82 6.728 7.336 2.100 1.00 0.76 H new ATOM 0 HD22 LEU A 82 5.087 8.022 2.089 1.00 0.76 H new ATOM 0 HD23 LEU A 82 6.234 8.479 3.371 1.00 0.76 H new ATOM 1248 N ALA A 83 5.174 6.644 7.723 1.00 0.62 N ATOM 1249 CA ALA A 83 6.143 6.320 8.767 1.00 0.73 C ATOM 1250 C ALA A 83 6.147 4.804 9.032 1.00 0.74 C ATOM 1251 O ALA A 83 7.133 4.239 9.507 1.00 0.88 O ATOM 1252 CB ALA A 83 5.837 7.093 10.038 1.00 0.84 C ATOM 0 H ALA A 83 4.514 7.385 7.959 1.00 0.62 H new ATOM 0 HA ALA A 83 7.137 6.613 8.428 1.00 0.73 H new ATOM 0 HB1 ALA A 83 6.569 6.838 10.804 1.00 0.84 H new ATOM 0 HB2 ALA A 83 5.883 8.163 9.833 1.00 0.84 H new ATOM 0 HB3 ALA A 83 4.839 6.834 10.390 1.00 0.84 H new ATOM 1258 N GLU A 84 5.014 4.167 8.734 1.00 0.64 N ATOM 1259 CA GLU A 84 4.888 2.723 8.705 1.00 0.72 C ATOM 1260 C GLU A 84 5.738 2.125 7.596 1.00 0.72 C ATOM 1261 O GLU A 84 6.493 1.177 7.818 1.00 0.89 O ATOM 1262 CB GLU A 84 3.429 2.352 8.461 1.00 0.82 C ATOM 1263 CG GLU A 84 2.539 2.470 9.687 1.00 1.27 C ATOM 1264 CD GLU A 84 2.755 1.352 10.679 1.00 1.49 C ATOM 1265 OE1 GLU A 84 3.806 1.340 11.349 1.00 1.93 O ATOM 1266 OE2 GLU A 84 1.859 0.490 10.798 1.00 2.09 O ATOM 0 H GLU A 84 4.148 4.655 8.503 1.00 0.64 H new ATOM 0 HA GLU A 84 5.230 2.328 9.662 1.00 0.72 H new ATOM 0 HB2 GLU A 84 3.030 2.993 7.674 1.00 0.82 H new ATOM 0 HB3 GLU A 84 3.384 1.328 8.091 1.00 0.82 H new ATOM 0 HG2 GLU A 84 2.728 3.425 10.177 1.00 1.27 H new ATOM 0 HG3 GLU A 84 1.495 2.474 9.373 1.00 1.27 H new ATOM 1273 N TYR A 85 5.591 2.678 6.395 1.00 0.66 N ATOM 1274 CA TYR A 85 6.199 2.130 5.225 1.00 0.80 C ATOM 1275 C TYR A 85 7.583 2.720 4.967 1.00 1.09 C ATOM 1276 O TYR A 85 7.676 3.743 4.263 1.00 1.77 O ATOM 1277 CB TYR A 85 5.274 2.372 4.052 1.00 0.75 C ATOM 1278 CG TYR A 85 4.110 1.481 4.062 1.00 0.68 C ATOM 1279 CD1 TYR A 85 3.975 0.560 5.027 1.00 0.76 C ATOM 1280 CD2 TYR A 85 3.217 1.498 3.059 1.00 0.71 C ATOM 1281 CE1 TYR A 85 2.973 -0.339 5.011 1.00 0.84 C ATOM 1282 CE2 TYR A 85 2.186 0.607 3.041 1.00 0.76 C ATOM 1283 CZ TYR A 85 2.069 -0.319 4.019 1.00 0.80 C ATOM 1284 OH TYR A 85 1.049 -1.238 3.996 1.00 0.96 O ATOM 1285 OXT TYR A 85 8.571 2.154 5.473 1.00 1.53 O ATOM 0 H TYR A 85 5.042 3.521 6.224 1.00 0.66 H new ATOM 0 HA TYR A 85 6.349 1.060 5.368 1.00 0.80 H new ATOM 0 HB2 TYR A 85 4.935 3.408 4.069 1.00 0.75 H new ATOM 0 HB3 TYR A 85 5.827 2.232 3.123 1.00 0.75 H new ATOM 0 HD1 TYR A 85 4.688 0.539 5.838 1.00 0.76 H new ATOM 0 HD2 TYR A 85 3.316 2.221 2.263 1.00 0.71 H new ATOM 0 HE1 TYR A 85 2.897 -1.076 5.796 1.00 0.84 H new ATOM 0 HE2 TYR A 85 1.460 0.641 2.242 1.00 0.76 H new ATOM 0 HH TYR A 85 0.842 -1.474 3.068 1.00 0.96 H new